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Favipiravir, a medication, has drawn a lot of interest recently as a possible therapeutic option for viral illnesses such as the COVID-19 pandemic. In the current work, Favipiravir + Guanine combination is being spectroscopically characterized using Fourier Transformed Infrared Spectroscopy, Raman, and Surface-Enhanced Raman Spectroscopy tools. Density functional theory along with the Becke 3-Parameter, Lee-Yang-Parr method and the basis set 6-311++ G(d,p) is used to explore the molecular interactions between the monomers of Guanine and Favipiravir. The stability of the complex resulting from the charge delocalization is thoroughly examined by natural bond orbital analysis that demonstrates the C=O∙∙∙H intermolecular hydrogen bond formation. The nature of the intermolecular hydrogen bond is described using atoms in molecules analysis. Molecular electrostatic potential mapping depicts various regions of electrostatic potential for the molecules, characterizing their reactive nature. The complex's frontier molecular orbital gap of 2.39 eV indicates a higher possibility of electronic charge transfer, which in turn enhances the chemical reactivity of the complex. An analysis of the complex's hyperpolarizability reveals a good non-linear optical response. The antiviral activity of the Favipiravir + Guanine complex is demonstrated by its molecular docking against the 6LU7 receptor (−5.61 kcal/mol). [ABSTRACT FROM AUTHOR]

This study aims to solve the problem of optimal performance parameter selection of the virtual synchronous generator (VSG) control strategy using an improved artificial jellyfish search (IMJS) algorithm. VSG technology helps the inverter to improve the anti-disturbance ability. The VSG control effect depends on the setting of its performance parameter values. The population initialization strategy and dynamic adaptive factor are used to improve the optimization ability of the artificial jellyfish search algorithm. The IMJS algorithm is used to optimize the VSG, and a control strategy for the VSG based on the IMJS (IMJS-VSG) is proposed to improve the control capability. The results show that the active power achieves smooth changes without oscillations under the IMJS-VSG control strategy when the system is running in grid-connected operation. The system voltage drop under the IMJS-VSG strategy is less than 40% of the VSG strategy when the system is in an islanded operation state. [ABSTRACT FROM AUTHOR]

Based on the nonlocal piezoelectric semiconductor theory, the transient multi-fields coupling response of a nanosized piezoelectric semiconductor composite fiber is studied. The one-dimensional phenomenological theory of piezoelectric semiconductors is used to derive the coupling constitutive relation. Combining nonlocal piezoelectric semiconductor theory and coupling constitutive relation, the size-dependent governing equations for bending, the charge equation of electrostatics and the conservation of charge for electrons are obtained, and the multi-fields coupling response of the nanofiber under shear force is solved. The bending vibration, the electric potential, and the concentration of electrons along the nanofiber with different nonlocal effects are analyzed. It is found that the change of electric potential and concentration from positive and negative in the nanofiber can be used to control the performance of electronic devices. [ABSTRACT FROM AUTHOR]

In this paper, a new structure for a 1-bit full adder is proposed based on dynamic logic methodology, which utilises pass transistors. The clocking operation falls into two phases. The clocking operation consists of a pre-discharged cycle, during which pseudo capacitors are reset to zero when the clock signal is high, and an evaluation cycle, during which the circuit outputs the adder function when the clock signal is low. The circuit uses a combination of 12 pass-transistors to better implement the full adder logic function with the maximum of a NMOS threshold voltage drop. Moreover, the circuit has no direct connection to the power-supply node and so this can possibly save the power dissipation. Our new adder outperforms other 1-bit full adder structures in terms of power-delay factor, according to simulation results. [ABSTRACT FROM AUTHOR]

The zero-relaxation limit of Euler–Poisson systems for ion dynamics in a slow time scale leads to drift-diffusion equations. This fact was justified in previous works. This paper concerns global error estimates between solutions of Euler–Poisson systems and that of drift-diffusion equations. In the proof, we use Sobolev inequalities and employ a multiplier related to the electric potential. [ABSTRACT FROM AUTHOR]

Synthesis of axially disubstituted silicon(IV) phthalocyanine bearing benzhydryloxy groups obtained by reaction of SiPcCl2 with diphenylmethanol is reported. Characterization of the compound was performed by 1H and 13C NMR, UV–Vis, mass spectrometry, and FT-IR spectroscopy. Photophysical and photochemical properties were investigated. Fluorescence spectra measurements were performed in DMSO as solvent. A preferred chemical method was used to determine the amount of singlet oxygen production. Optimizations were calculated for the single-molecule Si-Pc with the 6–311 G (d, p) basis set at the B3LYP and B3PW91 levels of density functional theory (DFT). The charge transfer (or) charge delocalization between intramolecular donor–acceptor groups was determined by NBO analysis. Furthermore, molecular electrostatic potential, Fukui functions, electrophilic and nucleophilic character maps were calculated. The electronic structure and energy parameters of the investigated compound were determined to be ΔEcalc = 2.19 eV by DFT calculation and ΔEopt = 1.84 by experimental UV spectrum. [ABSTRACT FROM AUTHOR]

Developing highly effective nonlinear optical (NLO) materials is a cutting-edge field of study. The desirability of promising NLO materials for optoelectronic and electronic applications drove us to investigate the sulflower (C18S9) doped complexes for developing highly efficient NLO materials. A successful computational design technique for superhalogens (BeF3, MgF3, CaF3, CaCl3) doping is employed on sulflower, and eight stable isomers (BeF3@SF-5M, BeF3@SF-9M, MgF3@SF-5M, MgF3@SF-9M, CaF3@SF-5M, CaF3@SF-9M, CaCl3@ SF-5M, CaCl3@SF-9M) are proposed for NLO properties. DFT and TD-DFT simulations confirm the potential use of superhalogen-doped sulflower complexes for NLO response applications by evaluating NLO response properties, photophysical aspects, frontier molecular orbital (FMO), natural bond orbitals (NBO), non-covalent interaction (NCI), vertical ionization energies (VIE), interaction energies (Eint), molecular electrostatic potential (MEP) and density of state (DOS) analysis. The Eint (−28.37 to −53.86 kcal/mol) and VIE (7.0-7.4 eV) findings suggest that superhalogens-doped sulflower complexes are thermodynamically stable and show durable interaction among sulflower and doped superhalogens. Superhalogens doping on sulflower effectively shorten the energy gap from 4.46 eV (pure sulflower) to 4.17 eV in CaCl3@SF-5M isomer. Superhalogens doping causes a change in the dipole moment from 0 D of pure sulflower to 12.57 D in the CaCl3@SF-5M isomer. Proficient intermolecular charge transfers between sulflower and doped superhalogens were established by NCI and NBO analyses. UV-Vis investigation revealed that all superhalogen-doped sulflower complexes are adequately transparent in the near-infrared and visible wavelength ranges. Augmentation in polarizability value from 333.86 a.u.−569.98 a.u and in first hyperpolarizability from 0.00 a.u to 6.6 × 104 a.u. is achieved upon superhalogens doping. A striking NLO response (β0 = 6.6 × 104 a.u) is exhibited by CaCl3@SF-5M isomer. This report provides an efficient superhalogens doping technique for creating highly effective future NLO systems and recommends superhalogens-doped sulflower complexes as ideal entrants for future NLO applications. [ABSTRACT FROM AUTHOR]

In the present study, 5-Acetyl-2,4-Dimethyl-1H-Pyrrole-3-Carboxylic acid (ADPC) were characterized by spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis, and NMR techniques. The optimized geometrical parameters and vibrational frequencies are assigned of based on Potential Energy Distribution (PED) calculation. DFT calculations were carried out. The experimental spectral values were in good agreement with the values calculated by the DFT. The Frontier molecular orbitals (FMOs) were carried out to study the energy gap and other related molecular properties. Ultraviolet-visible spectrum was simulated and observed. The charge delocalization and stability of title compound were studied using natural bond orbital analysis. Fukui function and molecular electrostatic potential (MEP) analysis predict the sites favorable for electrophilic and nucleophilic attack. Molecular docking analysis was performed against the B-Raf, Interleukin-13, HIV GP41, and Plasmepsin I protein receptors. The ADPC ligand shows a good degree of inhibition against melanoma caused by B-Raf genes. As a result, current research is paving the way for the development of new drugs to treat skin cancer. [ABSTRACT FROM AUTHOR]

Piperazin-1-ium 4-aminobenzoate monohydrate (PPAB) single crystals were grown by slow evaporation method. The grown crystal PPAB has been characterized by single-crystal X-ray diffraction, FTIR, FT-Raman, and UV-visible analysis. The B3LYP method and 6-311G (d, p) basis set were used to optimize the structure. The title compound was investigated theoretically and experimentally by FT-IR, FT-Raman, and UV-Vis spectral analysis. The presence of various functional groups in the structure was elucidated by FTIR and FT-Raman spectral studies. The intermolecular interactions within the crystal structure were investigated using Hirshfeld surface analysis. The crystal packing diagram reveals interesting non-covalent interactions involving C–H···O, N–H···O, and N–H···N hydrogen bonds, leading to the generation of 3D supramolecular architecture. The charge transfer within the molecule was deeply analyzed by using the NBO approach. The molecular electrostatic potential (MEP) and the local reactivity descriptors, such as Fukui function (fk+, fk−) analyses were performed to determine the reactive sites within the molecule. The HOMO and LUMO analysis was used to determine the chemical reactivity and bioactivity of the molecule. Hole-electron analysis was performed to analyze the charge transfer in an excited state. Based on the hole-electron analysis, the inter-fragment charge transfer (IFCT) analysis establishes the amount of charge transfer among different fragments. Topological analyses, such as AIM, RDG, and ELF were carried out to identify the non-covalent interaction within the molecule. The molecular docking studies of the molecule are performed to investigate the binding affinity of the ligand with the protein receptor. Drug-likeness properties, such as Lipinski's rule of five, adsorption, distribution, metabolism, excretion, and toxicity (ADMET) have been investigated by in silico web-based tools like SwissADME and ADMETlab. [ABSTRACT FROM AUTHOR]

The application of electrokinetic geosynthetics in electroosmotic vacuum preloading treatment of dredged sludge suffers the problems of severe clogging and uneven reinforcement effects. The effects of organic flocculant anionic polyacrylamide (APAM) and inorganic flocculant ferric chloride (FeCl3) on the electrical conductivity and permeability coefficient of dredged sludge were obtained in tests, and the optimal flocculant dosage was determined accordingly. A series of electroosmotic vacuum preloading model tests were performed by adding organic and inorganic flocculants to dredged sludge. Slight variations of the discharge rate and settlement amount were noticed between the sludge samples mixed with FeCl3 and APAM at the vacuum preloading stage, but after electroosmosis initiation, the discharge rate of the sludge with APAM became higher, as well as the final settlement. The shear strength and uniformity of sludge with APAM after treatment were better than those of sludge with FeCl3. Compared to FeCl3, electroosmotic vacuum preloading with APAM help increase the effective electric potential of sludge and benefit the discharging of heavy metals. [ABSTRACT FROM AUTHOR]

AbstractThis study investigates the impact of interfacial imperfection on shear horizontal wave propagation in a microstructural coupled stress half-space beneath a porous piezoelectric layer adjacent to air. The validity of dispersion relations is shown by deriving special cases and comparing them with the classical dispersion relation of Love wave. Furthermore, a comparative analysis has been conducted to analyze the effect of various parameters on the phase velocity of shear wave by considering perfect and imperfect interfaces under electrically open and short conditions. The findings provide a theoretical framework for developing and designing underwater acoustic devices for sensing and nondestructive testing. [ABSTRACT FROM AUTHOR]

2-(3-Bromophenyl)-1-(4-morpholinyl)ethanone belongs to one of morpholine derivatives. In this paper, 2-(3-bromophenyl)-1-(4-morpholinyl)ethanone was synthesized by a two-step synthesis method. In order to determine the structure of the target compound, FT-IR,1H NMR,13C NMR and MS were used for detection. Meanwhile, X-ray diffraction was used to detect the single crystal and obtain the crystal structure data of the target compound. The molecular crystal structure was compared with that determined by density functional theory. The frontier molecular orbitals and molecular electrostatic potential energy were used to further study the physical properties of the compounds. [ABSTRACT FROM AUTHOR]

Luminal type breast cancer is a type of breast cancer that has a favorable prognosis in comparison to other forms. In accordance with the proliferation index, luminal-type breast malignancy is divided as luminal A and B types. The combination of two molecules will be a more effective strategy for the treatment of breast cancer. In this study, the structural and different spectroscopic parameters for the 4-hydroxy3, 5-dimethoxybenzoic acid-pyrazine 2-carboxamide cocrystal were calculated using quantum mechanics employing the B3LYP/6–311++G (d,p) approach. With the use of XRD data, the optimized geometrical parameters were compared. The HOMO-LUMO, molecule electrostatic potential surfaces, and vibrational investigations of the cocrystal are all computed. The possibility of charge transmission inside the particle is demonstrated by the minimal HOMO–LUMO energy gap. The existence of intermolecular OH...O hydrogen bonds, which are brought about by the interface of the oxygen lone pair with the anti-bonding orbital, was demonstrated by NBO examination. The drug-likeness possessions exhibited the safety profile of the 4-hydroxy-3,5-dimethoxybenzoic acid-pyrazine-2-carboxamide adduct. The results of molecular docking indicate that the cocrystal of 4-hydroxy3, 5-dimethoxybenzoic acid and pyrazine 2-carboxamide revealed better binding ability against luminal type breast cancer proteins with docking values of −8.3, −7.6, and −8.7 kcal/mol. [ABSTRACT FROM AUTHOR]

Schiff bases have advanced physical, chemical, and medicinal properties, making them strong biological agents. Comparable FTIR, UV-VIS, 1HNMR, 13CNMR spectra confirmed the successful formation of N-N-(1,2-Phenylene)bis(1-(4-bromophenyl)methanimine) (CS3) compound. Geometry was optimized using DFT with B3LYP/cc-pVDZ basis set. Obtained energy gap of the compound was 2.07 eV. Carbon and oxygen atoms were electrophilic, according to molecular electrostatic potential analysis. Mulliken charge analysis found that C atoms have + ve and -ve charges, H atoms have only positive charges, while Br, O, and N atoms have only -ve charges. The ELF analyzed the molecule and found that the atoms of C, N, and Br all had delocalized electron density. The wave function LOL identified localized orbital positions in the hydrogen atoms. RDG maps provided various non-covalent interactions. Synthesized compound was docked using PDB: 2ZM5 protein, with the lowest binding attractions obtained, are −5.44 (7BYE) kcal/mol. [ABSTRACT FROM AUTHOR]

The present work focuses on the structural properties, spectroscopic signatures, intermolecular hydrogen bonding interactions, chemical and biological activity of nicotinamide (NIC) based on its monomeric and trimeric models using density functional theory and vibrational spectroscopy. FT-IR and FT-Raman spectra were obtained using the double-side forward-backward acquisition mode under vacuum. UV-Vis absorption spectra were recorded in methanol and compared with the calculated values. Geometry optimization and vibrational wavenumbers were obtained with the aid of Gaussian 09 program packages. The structural analysis of NIC revealed that the trimeric model was in better agreement with the experimental values than the monomer due to the incorporation of nearest hydrogen bond interactions. Spectroscopic results showed that NH2 and C = O groups of NIC were involved in intermolecular interactions in the trimeric model. The natural bond orbital (NBO) and quantum theory of atoms in molecules (QTAIM) analyses determined the presence, strength as well as nature of the hydrogen bonds were partially covalent. The lesser value of the HOMO-LUMO energy gap for the trimeric model indicated higher reactivity than monomer. Moreover, chemical reactivity was calculated using molecular electrostatic potential surface (MESP) and reactivity descriptors. The docking studies for NIC with several targets explored its biological activity. [ABSTRACT FROM AUTHOR]

Present investigation deals with the response of a piezoelectric hollow sphere that is subjected to sudden thermal shock. Loading and boundary conditions are assumed to be symmetric so the response of the sphere is also considered to be symmetric. The governing equations of the vessel are obtained which are three in number. These equations include the equation of motion, the energy equation and the Maxwell equation. The energy equation is established in the framework of single relaxation time theory of Lord and Shulman. The established equations are written in terms of temperature change, radial displacement, and electric potential. These equations are provided in a dimensionless presentation for the sake of generality. After that with the aid of the generalized differential quadrature method, the established equations are discreted. Also Newmark time marching scheme is applied to trace the radial displacement, electric potential, and temperature change in time domain. Novel numerical results are then provided to explore the propagation and reflection of electrical, thermal and mechanical waves in a hollow sphere. It is shown that temperature wave propagates with finite speed within the framework of the Lord–Shulman theory. [ABSTRACT FROM AUTHOR]

Future transportation will replace the current mechanical combustible engines with chargeable electric vehicles (EVs). The DC-Dc boost converter is an essential part of such systems that not only helps to generate the required level but also helps to regulate the load voltage. In conventional boost converter topologies, their gain, switching losses, and high voltage stress across switches are the main reason for limiting the output power. Coupled inductor-based isolated converters increase the system weight and cost. Therefore, in this paper, a transformerless adjustable gain and non-isolated DC-DC boost converter with multi-port flexible power supply, reduced switch voltage stress, and considerable good range efficiency is proposed. The proposed converter is tested with the 100 W resistive load to test the desired characteristics. [ABSTRACT FROM AUTHOR]

In the current research, a new therapeutically active ethyl-4-(2,4-methoxyphenyl)-1,2,3,4-tetrahydro-6-methyl-2-thioxopyrimidine-5-carboxylate (DMPC) prepared by the Biginelli reaction was found to possess effective antioxidant and thrombolytic activities. The geometry of the DMPC was confirmed by the single crystal X-ray diffraction analysis and DFT studies carried out by B3LYP6-311++G (d,p) method and the results have been compared with the actual values. The Mulliken charge distribution, molecular electrostatic potential (MEP) surface, HOMO and LUMO of the DMPC were calculated by victimization a similar level theory. NLO of the DMPC was studied from the optimized geometry. The drug receptor interactions of the molecule were studied by molecular docking using auto dock 4.2. [ABSTRACT FROM AUTHOR]

In this study, ten novel disazo dyes based on aminothiazoles (4a-e, 5a-e) were synthesized in the first section. By using their 1H-NMR, FT-IR, and UV-Vis spectra, these synthesized dyes' structures were verified. In the second section, the density functional theory (DFT) was used to calculate the molecular geometry, vibrational frequency and molecular electrostatic potential (MEP) diagram in the ground state using the B3LYP level and the 6-311 G(d,p) basis set. UV-vis data were obtained using the Gaussian 09 TD-DFT Cam-B3LYP 6-311 G ++ (d,p) basis set. To explore the chemical shift values, the gauge independent atomic orbital (GIAO) approach was used. Time-dependent DFT (TD-DFT) approach was used to determine the HOMO–LUMO calculations. As a consequence of our research, it was found that the experimental values and the computational spectroscopic values of the synthesized disazo compounds were consistent. [ABSTRACT FROM AUTHOR]

Nowadays, the demand for electronics has increased, which requires some amount of input supply. This energy supply is now shifted from conventional to new techniques such as solar energy, wind energy and many other so-called free energies. Another type of free energy in an environment is sound energy; sometimes, it is referred to as noise. Hence, this article aims to convert this noise into electrical output to utilise it and drive small electronic applications. Nevertheless, the noise is uncomfortable for humans; hence, this experiment does not only convert energy but also reduces the noise amplitude. Here, the polyvinylidene difluoride (PVDF) piezoelectric element converts mechanical vibrations into electricity. It is employed in a foam block, and the sound source is placed at different heights of the foam block, just to analyse the output signal after sound impingement from different angles. Here, the maximum output peak of 80 mV is seen at 650 Hz and 82.9 dB. Likewise, different peaks of outputs have been observed. Also, noise reduction has been observed in this experiment; the maximum reduction of noise amplitude has occurred in the frequency range of 1100 Hz to 1200 Hz. [ABSTRACT FROM AUTHOR]

A new Schiff base ligand of 6,6′-(1Z,1′Z)-(butane-1,4-diylbis(azanylyidene))bis (phenylmethanylylidene))bis(3-octyloxy) phenol) was synthesized and characterized using XRD and different spectroscopic analyses (FTIR, 1H NMR, 13C NMR, and UV–Vis.) DFT/B3LYP/6-31G(d,p) level of theory was applied successfully to the present compound. Theoretically calculated parameters of the synthesized compound were compared with the experimentally obtained results. The optimized structure has been investigated using the same level of theory for various studies, including frontier molecular orbital analysis, molecular electrostatic potential, chemical reactivity indexes, natural bond orbital analysis, electrostatic potential, and the electrophilicity-based charge transfer with DNA bases. [ABSTRACT FROM AUTHOR]

In this study, tert-butyl 4-(5-bromopyridin-2-yloxy)piperidine-1-carboxylate was synthesized. The title compound was characterized using ¹H NMR, 13C NMR, MS, and FT-IR techniques, and its single crystal was evaluated using X-ray diffraction (XRD). The molecular structure was optimized using the density functional theory (DFT) at the B3LYP/6-311+G(2d, p) level. The optimized structure was also compared with the crystal structure determined using single-crystal (XRD), and the results were consistent. Molecular electrostatic potential (MEP) and frontier molecular orbital (FMOs) analyses of the title compound were preformed using computational methods. Infrared vibrational analysis of the target compound was also conducted. [ABSTRACT FROM AUTHOR]

The molecular properties of a biphenyl benzoate based ferroelectric liquid crystal compound were estimated using DFT/6-31G method. Non Linear Optical properties of the compound have been estimated by calculating its polarizability and hyperpolarizability. Frontier molecular orbital (FMO), Molecular electrostatic potential (MEP) and Infrared (IR) spectra have been simulated. Global parameter and a few thermodynamic parameters have also been calculated. The phase sequence has been confirmed by polarizing optical microscopy. The spontaneous polarization and rotational viscosity of the compound have been measured. From results the efficacy of the compound in NLO or electro optical applications have been inferred. [ABSTRACT FROM AUTHOR]

The current work describes the removal efficiency of a hazardous azo dye such as Eriochrome Black T from aqueous solution using Sardina fish scales as an inexpensive biosorbent which the characterisation results indicate the presence of hydroxyapatite and collagen fibres. Various parameters that can influence the uptake, like contact time, pH, biosorbent dose were investigated, and the optimal experimental removal efficiency was found at acidic pH. The adsorption behaviour of EBT dye on both collagen and hydroxyapatite (HDA) was highlighted using Metropolis Monte Carlo (MC), radial distribution function (RDF), the density functional theory (DFT), and the electrostatic potential surface (ESP) calculations. The findings result in evidence that the EBT dye presents more capabilityto be adsorbed on the collagen than on the HDA surface mainly in an acidic medium. A good agreement between experimental and theoretical conclusions is obtained. The results illustrated that the experimental data were well followed by the pseudo-second-order kinetic and Freundlich isotherm models. Thermodynamic parameters were determined and show that the biosorption of dye was endothermic. [ABSTRACT FROM AUTHOR]

In this study, tert-butyl 4-(5-bromopyridin-2-yloxy)piperidine-1-carboxylate was synthesized. The title compound was characterized using ¹H NMR, 13C NMR, MS, and FT-IR techniques, and its single crystal was evaluated using X-ray diffraction (XRD). The molecular structure was optimized using the density functional theory (DFT) at the B3LYP/6-311 + G(2d, p) level. The optimized structure was also compared with the crystal structure determined using single-crystal (XRD), and the results were consistent. Molecular electrostatic potential (MEP) and frontier molecular orbital (FMOs) analyses of the title compound were preformed using computational methods. Infrared vibrational analysis of the target compound was also conducted. [ABSTRACT FROM AUTHOR]

The molecular properties of a biphenyl benzoate based ferroelectric liquid crystal compound were estimated using DFT/6-31G method. Non Linear Optical properties of the compound have been estimated by calculating its polarizability and hyperpolarizability. Frontier molecular orbital (FMO), Molecular electrostatic potential (MEP) and Infrared (IR) spectra have been simulated. Global parameter and a few thermodynamic parameters have also been calculated. The phase sequence has been confirmed by polarizing optical microscopy. The spontaneous polarization and rotational viscosity of the compound have been measured. From results the efficacy of the compound in NLO or electro optical applications have been inferred. [ABSTRACT FROM AUTHOR]

Three series of energetic nitroimidazoles and polynitrobenzenes derivatives containing different substituents (for instance -NH2, -N3) were designed and have been optimized at the B3LYP-D3/6- 311+G*** level. The effects of multiple substituents on the properties of these energetic materials were analyzed. The electronic structure, energy gap, heat of formation, detonation performance, thermal stability, and surface electrostatic potential of the compounds were systematically studied. As the number of -NH2 substituents increases, the energy of ΔEHOMO-LUMO descends, and the electronic absorption spectrum of the derivatives moves to a low frequency. The substitution of - NH2 on the benzene ring is not conducive to increasing HOF value of energetic materials. Among all mentioned compounds, trinitroimidazole substituted polynitrobenzene displays the most attractive detonation pressure (33 GPa), and with a high density of 1.88 g/cm³, which has exceeded TATB (31.1 GPa, 1.94 g/cm³). [ABSTRACT FROM AUTHOR]

The (Z)-N-(thiazol-2-yl)-4-((thiophene-2-ylmethylene)amino)benzenesulfonamide (TH2TH) were synthesized. The geometry was optimized by density functional theory (DFT) method. The titled compound week interaction and main binding areas confirmed by topological analysis. The simulated UV–Vis spectrum was calculated by TD-DFT method using IEFPCM solvation model. The HOMO-LUMO, molecular electrostatic potential, and nonlinear optical properties were carried out in the DFT method using gas phase. The pharmacological properties and toxicity were carried out using Swiss-ADME online tools, this result shows titled compound good drug-likeness properties. The molecular docking done using autodock software, against 5LOF protein. [ABSTRACT FROM AUTHOR]

Cochlear implant is an effective choice to recover hearing for patients with sensorineural deafness. With the development of society, people's demand for cochlear implants in all aspects is increasing. Polyvinylidene fluoride (PVDF) film is a kind of high polymer with excellent properties, which has broad application prospects in the field of cochlear implant. This article uses COMSOL software to simulate PVDF films and explore the size effect on the sensor performance. The simulation results show that the eigenfrequency is linearly related to height, meanwhile the vibration mode and electric potential also vary with height. The cochlear sensor is simulated in the range of human ear-sensitive hearing frequency, and the cochlear sensor has excellent piezoelectric properties. The cochlear sensor obtained after simulation can help patients with sensorineural deafness to better identify their hearing. [ABSTRACT FROM AUTHOR]

In order to understand the distribution of streaming potentials in cartilage pores, this paper established finite element model to analyze. The results showed that the streaming potential in cartilage micro-pores increased along the axis. The electric potential in 5 μm straight micro-pore was about 50 μV, and the electric potential of curved bifurcation model was about 30 μV. The pressure and Zeta potential had a linear growth relationship with the streaming potential. The streaming potential decreased with the increase of ion concentration until ion concentration was saturated. These results could provide a theoretical basis for cartilage research. [ABSTRACT FROM AUTHOR]

Phenylboronic acid is a well-known bioactive molecule with a wide range of pharmacological properties. In this paper, (3-(pyrrolidine-1-yl)-5-(trifluoromethyl)phenyl) boric acid was synthesized by two steps. Its structure was characterized by IR, 1H NMR, 13C NMR and MS, its structure was confirmed by X-ray diffraction, and its crystallography and conformation were analyzed. DFT further analyzed its structure. The results show that the optimized DFT structure is consistent with the X-ray single crystal structure. The molecular electrostatic potential and frontier molecular orbital were further studied to provide reference for studying its physical and chemical properties. [ABSTRACT FROM AUTHOR]

The application of microgrids (MG) has a vital role in grid modernization. However, a larger number of installations of electronically coupled distributed energy resources (DER) units in MGs have created opportunities and threats for grid operations. Therefore, efficient and reliable control strategies for MG operation are essential. This article introduces the concept of sector design to show the stabilization of voltage source converter-interfaced DER units in MG applications. The sliding sector design is advanced sliding mode control to obtain a region of attraction such that the state space is divided into attractive and nonattractive regions. In addition, a variable structure-based controlling method has been introduced to drive the trajectories of a plant from the exterior to the interior of the sector and strictly inside throughout the process. In autonomous MG operation, the proposed controller focuses on stabilizing the electronically coupled DER unit's voltage and frequency response. Besides, it confirms the safety of the power conversion system from external disturbances. The system stability is proven using the Lyapunov candidate function. The proposed strategy has been effectively validated through PSCAD/EMTDC. The simulation results have examined the impact of balanced, unbalanced, nonlinear, and dynamic loading patterns in islanded MG. [ABSTRACT FROM AUTHOR]

Tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indoline-1-carboxylate has three groups: indoline, boronate and tert-butylcarbonyl, which is an important pharmaceutical intermediate. The target compound is obtained from 5-bromoindole as raw material. The compound was confirmed by 1H NMR, 13C NMR, MS and FT-IR. DFT is used to computationally optimize the structure of compounds. The crystallographic analysis of its structure was carried out by X-ray single crystal diffraction. The results show that the DFT-optimized structure matches the crystal structure determined by X-ray single crystal diffraction. The molecular electrostatic potential and frontier molecular orbital of the compound were studied by DFT, revealing physicochemical properties of the compound. [ABSTRACT FROM AUTHOR]

We have successfully synthesised silver quantum dots (Ag QDs) via chemical method. We have studied Ag QDs doped 4-(trans-4-n hexylcyclohexyl) isothiocyanatobenzoate (6CHBT) LC hybrid system and their associated structural and optoelectronic properties using both experimental and theoretical methods. The QDs with sizes 4.27 nm−9.56 nm self-assemble to form nano-micro scale hierarchical structures. Theoretical NMR study has been performed using three different methods HF, B3LYP, and wB97XD for pure and Ag NPs doped LC system. NMR data greatly helps us to explore the phenomenological description of the hybrid system by giving us molecular scale insights. Optical microscope, RAMAN, UV, FTIR, HR-XRD, FESEM-EDX, and Fluorescence data confirm the structural and physio-chemical properties of QDs, LC molecules and as well as their hybrid system. We use a nanoscale predictive model to estimate the effective size to which the bandgap value of Ag QDs in a hybrid system corresponds. The bandgap value of pure Ag QDs is found to be 5.32 eV, whereas upon doping these Ag QDs in LC media, their bandgap falls to a value of 4.08 eV. The estimated size (i.e. corresponding to effective confinement) using a hexahedral or octahedral-shaped particle model comes out to be ~15 nm. We successfully synthesized Ag QDs using chemical co-precipitation method. Our FTIR, Raman, UV, FL, XRD data confirm for their crystalline nature and purity. We have doped it in 6CHBT LC media and obtained nano-micro scale clusters. The Ag QDs doped 6CHBT LC hybrid system and their associated chemical and optoelectronic properties have not been studied experimentally and theoretically well. The molecular scale insight for the variations of the optoelectronic properties of the QDs and LC hybrid system is scarcely available in published report. QD sizes 4.2768 nm–9.5662 nm self-assembled to form nano-micro scale hierarchical structures. The smaller size NPs can easily align with the director axis of the LC molecules, whereas the larger ones self assemble and agglomerate with each other to form bigger clusters of Ag NPs. The sizes of the clusters in latter case extend up to a few tens of microns. The hierarchical arrangement of smaller NPs is supposed to be energetically more favourable and form a composite matrix, i.e. LC molecules allow relatively smaller size QDs to form hybrid structure inside LC matrix. We use nanoscale predictive model to estimate the effective size to which the bandgap value of Ag QDs in hybrid system corresponds to. The bandgap value of pure Ag QDs is found to be 5.32 eV, whereas upon doping these Ag QDs in LC media, their bandgap fall to a value of 4.08 eV. The estimated size (i.e. corresponding to effective confinement) using hexahedral- or octahedral-shaped particle model is ~15 nm. We assume that the QDs in LC matrix may arrange themselves in hexahedral or octahedral shape. To some extent, we could narrow down our inferences as direct evidence by imaging at nanoscale does not seem possible due to limitations with imaging soft materials at nanoscales. In order to get molecular scale insight to explore the phenomenon, we have performed NMR characterizations both experimentally and theoretically and compared the two. Theoretical NMR study is performed using three different methods HF, B3LYP, and wB97XD for pure and Ag NPs doped LC system. Variations in chemical shift are presented in greater details. Experimentally and theoretically obtained the NMR results have been successfully correlated with the findings. Presence of sigma hole is observed in the molecular electrostatic potential (MEP) surface of Ag NPs doped LC system. We have highlighted its importance. We have successfully verified the theoretical outcomes with experimental findings. [ABSTRACT FROM AUTHOR]

Five homologous series of low molar mass liquid crystals containing mono/diester and imine-linked cores with terminal unsaturated carbon chains and/or a carboxylic group were synthesised. They were characterised with IR, UV and 1H-NMR spectroscopies. Liquid crystalline properties of all the derivatives were studied by polarised optical microscopy and their mesophase transition enthalpies and entropy changes measured by DSC. The 4-((4-n-alkoxybenzoyl) oxy) benzoic acids (nOPBA) exhibit enantiotropic smectic A and nematic mesophases, while all the 4-allyl-2-methoxyphenyl 4-n-alkoxybenzoates (nOBEg) and 4-allyl-2-methoxyphenyl (E)-3-(4-n-alkoxyphenyl) acrylates (nOCEg) do not show any liquid crystalline properties. Intermediate members of the 4-allyl-2-methoxyphenyl (E)-4-((4-n-alkoxybenzylidene) amino) benzoate series (nOPMABEg) and the 4-((4-allyl-2-methoxyphenoxy) carbonyl) phenyl 4-n-alkoxybenzoate series (nOB2Eg) exhibited only enantiotropic nematic mesophase behaviour. The optimised geometry of all the liquid crystalline compounds was calculated by density functional theory (DFT), and the effect of the twist angle ϴ of the ring system, the length of the core, HOMO-LUMO energies and electrostatic potential of the compounds on mesomorphism was examined. The effects of the linking groups, the ring systems, the length of the core and the terminal unsaturated carbon chain on mesophase behaviour were studied. The mesophase transitions of the five series were compared with each other and with structurally similar compounds to evaluate the effects of the ring systems on their mesophase behaviour. [ABSTRACT FROM AUTHOR]

In the present work, coupling between the electrostatic interaction and solvent steric hindrance, and solvent polarity are studied by classical density functional theory with emphasis on their influence on the effective electrostatic potential between two similarly charged and parallel cylinder surfaces immersed in electrolyte solution.Several conclusions are confirmed. First, solvent steric hindrance always enhances the effective electrostatic potential curve oscillation and its first potential well depth or induces the potential well formation even in +1:−1 electrolyte; the enhancing effects are positively correlated with the solvent packing fraction. The curve oscillation is weakened anomalously with the surface charge density strength. Second, with a certain packing fraction of the crowding agent, its diameter has no distinct effect on the oscillation intensity of the effective electrostatic potential curves, but the oscillation period is always equal to the diameter. Third, influences of solvophilicity or solvophobicity of counter- and co-ions on the effective electrostatic potential are different in strength and mode. Strong counter-ion solvophobicity greatly raises the like-charge attraction strength with a simultaneously weakening of the effective electrostatic potential oscillation, and vice versa; solvophobicity or solvophilicity of co-ion influences the effective electrostatic potential curve in a less obvious way by translating it up/down, respectively; more specifically, the curve morphology is rarely changed. Fourth, it is illustrated that high counter-ion valence and high surface charge are not necessary conditions (confirmed in previous literature) of the surface charge reversal occurrence; counter-ion solvophobicity induces the charge reversal at far milder conditions: univalent counter-ion, lower bulk concentration, and lower surface charge strength. Fifth, by comparing with previous two works on the effects of solvent granularity on the effective electrostatic potential in flat and spherical slits, we conclude that the flat slit contact potential is always repulsive, the spherical slit contact potential can be very attractive, and the present cylinder slit contact potential is between the two. [ABSTRACT FROM AUTHOR]

This study is carried out to investigate the mechanical and electrical characteristics of Love waves in a visco-piezo-composite medium bounded between an orthotropic upper stratum and an elastic substrate of conducting type medium. The mechanically imperfect boundary conditions have been considered for both the interfaces of the sandwiched stratum. By solving coupled electromechanical field equations analytically, the electric potential, and mechanical displacement are obtained for the respective medium. After that, by using the relevant boundary conditions, the expression of dispersion has been established. The effect of various parameters such as viscosity, piezo-electric, dielectric, imperfection parameter, thickness ratio parameters on phase velocity, and attenuation coefficient of Love waves have been discussed. For the validation of our solution, the classical Love wave equation is obtained in the limiting sense (i.e. in the absence of piezoelectricity, upper surface, viscosity, imperfection parameters). To date, nobody has considered a Voigt-type viscous effect in composite piezo-structure to study Love wave propagation, even in the latest research works. Results indicate that the piezo-electric parameter possesses a great positive impact on phase velocity and attenuation coefficient. The attenuation co-efficient converges to some constant magnitude for different values of the thickness ratio parameter. The present investigation may find various applications in many problems of automatic remote control, space exploration, and piezoelectric ceramic devices. Moreover, it can be used in the investigation of the deformation and mechanical behavior of the sedimentary rock. [ABSTRACT FROM AUTHOR]

The role of Crocin, which is a natural organic substance from the Greek plant Crocus sativus, is investigated as a green corrosion inhibitor for the AA 1050 commercial aluminum alloy in 0.01 M sodium chloride solution. Its action was assessed by Linear and Tafel Polarization, as well as by mass loss measurements and confirmed by observation and analysis of the surface morphology of the specimens by Scanning Electron Microscopy. Corrosion inhibition efficiency of Crocin improves with concentration and at 1.25 mM was estimated in the range of 90-95%, which indicates the formation of an adsorbed layer that isolates and protects the surface. Experimental results showed that Crocin acts as a mixed-type inhibitor with predominantly anodic effectiveness, also retarding pitting corrosion process. The inhibitive action of Crocin was explained by theoretical calculations employing density functional theory, semiempirical PM6 and molecular mechanics methodologies, showing good agreement with experimental results. The reactivity of Crocin is attributed to chemisorption on the Al2O3 surface through its vicinal hydroxyls of the sugar moiety. This process is assisted by the π-conjugated system of the polyene chain together with the extended electron delocalization over the oxygen atoms of the esterified carboxyl groups, as well as by the intense electrostatic potential regions located on the sugar moiety of the Crocin molecule. [ABSTRACT FROM AUTHOR]

In this study, wave propagation through the air-filled double-walled functionally graded (FG) cross-ply layered cylindrical shells with an arrangement of piezoelectric patches is investigated in the framework of the first-order shear deformation assumption (FSDA). Acting as both actuator and sensor, these piezoelectric patches are acted upon by an electric potential. Power law model is utilized to take into account material characteristics distribution along the thickness of each shell. The derivation of vibroacoustic equations in the form of coupled relations is realized by implementing Hamilton's principle. An analytical method is exploited to solve the coupled vibroacoustic governing equations in conjunction with double Fourier series, and the final result is the desired sound transmission loss (STL) equation. Parameter studies reveal the impacts of the of ply angle, functionally graded index, incident angles, acoustic cavity depth, external electric voltage, and characteristics of piezoelectric patches on STL through the double-walled cylindrical shells. [ABSTRACT FROM AUTHOR]

The main objective of the study is to analyze the structural behavior and non-linear optical activity of 1, 2-diphenyl-2-methoxyethanone oxime (DMEO) by theoretical spectroscopic techniques. Theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using the MOLVIB program. The UV-Visible spectrum of DMEO in ethanol was simulated using the time-dependent density functional theory calculations. Molecular electron density, topology and natural bond orbital (NBO) analysis were used to explain the strength of interaction. The frontier molecular orbital energies, the HOMO-LUMO gap, and the global reactivity descriptors of the title compound are determined. Molecular electrostatic potential (MEP) is stimulated for identifying the better reactive sites for electrophilic and nucleophilic attacks. The first and second order hyperpolarizability of the title compounds has been exhibited using the computational methods to investigate the non-linear optical (NLO) response and inter/intra-molecular charge transfer mechanism of the mentioned compound. The molecular docking studies were performed to investigate the binding affinity of legend with target receptor. [ABSTRACT FROM AUTHOR]

Three new compounds, 3-(p-cyanophenyl)-5-(o,m,p-iodophenyl)-1-phenylformazans (o, m, p-CNIF), were synthesized. The spectral analyses for o, m, p-CNIF were also carried out by FT-IR, UV-Vis, and NMR spectroscopic techniques. Density Functional Theory (DFT) method with the B3LYP/LanL2DZ level was applied to obtain optimized geometries, vibrational frequencies, and chemical shift values for o, m, p-CNIF. The electronic transitions and spectral features were carried out using the time-dependent DFT (TD-DFT) methodology based on the B3LYP and CAM-B3LYP methods with the LanL2DZ basis set in the gas phase and solvent (methanol). The experimental (FT-IR, UV-Vis, and 1H NMR) results of o, m, p-CNIF were compared with calculated data obtained by the DFT method. Good correlations were obtained between the predicted FT-IR spectral data and the corresponding experimental ones. TD-DFT/CAM-B3LYP method led to a very good agreement with the experimental absorption spectra in methanol. Besides, chemical reactivity descriptors (ionization potential, chemical hardness, electronegativity, electron affinity, etc.) were calculated by using the DFT/B3LYP/LanL2DZ method. The non-linear optical properties and molecular electrostatic potential of o, m, p-CNIF were surveyed by using the B3LYP/LanL2DZ level. [ABSTRACT FROM AUTHOR]

The density functional theory and vibrational spectroscopy investigation were carried out on 6-Fluoro-4-oxo-3,4-dihydro-2H-chromene-2-carboxylic acid (FODHCC). The optimized structure, vibrational frequencies, and other chemical parameters are obtained using the B3LYP method with a 6-311++G(d,p) basis set. FT-IR studies are used to identify the various functional groups, which are then compared with simulated spectra. Atoms In Molecules (AIM) studies are carried out to know the bonding nature. NBO analysis is used to investigate the interactions between donors and acceptors. The stability, hardness, and softness are studied by Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). The molecular electrostatic potential (MEP) is used to determine the molecule's reactive regions. The maximum absorption wavelength is determined using the UV-Vis spectrum and compared with the simulated spectrum created using TD-DFT/CAM technique with various solvents. The NLO studies were carried out on the molecule to know the dipole moment and other NLO parameters. The molecule is utilized in biological studies such as molecular docking and drug similarity. [ABSTRACT FROM AUTHOR]

In this work, we report synthesis, characterization and computational studies of the symmetric thiophene-based compound thiophene-2,5-diylbis((3-mesityl-3-methylcyclobutyl)methanone) (1) obtained from 2,2'-thiobis(1-(3-mesityl-3-methylcyclobutyl)ethan-1-one) and glyoxal using the Hinsberg thiophene ring synthesis approach. The Density Functional Theory (DFT) calculations were performed to probe the structure of 1, as well as its electronic and optical properties. The global reactivity descriptors, as well as molecular electrostatic potential (MEP), were revealed to probe the reactivity and to determine the reactive centers of 1. The DFT calculations were also applied to probe 1 as a potential corrosion inhibitor for some important metals used in implants. Electron charge transfer from the molecule of 1 to the surface of Ni, Au, Co, Cu, Mo, W, Fe and Cr was revealed. Bioavailability, druggability as well as absorption, distribution, metabolism, excretion and toxicity properties of 1 were predicted. Molecular docking was applied to examine the influence of this compound on a series of the SARS-CoV-2 proteins. Compound 1 exhibited the best binding affinity with the Nsp14 (N7-MTase), Papain-like protease (PLpro) and Nsp16 (MGP site) proteins as well as demonstrated a similar efficiency toward both the native and mutated Spike proteins, RDB. [ABSTRACT FROM AUTHOR]

The rapidly drop of frequency in the microgrid (MG) system when it operates under island operation has caused frequency stability problems. In case, generators and renewable energy sources cannot supply enough power to restore the frequency, the load shedding will be proceeded. This paper proposes the load shedding method based on the coordinate multiple load shedding factors when the MG system operates in island mode. This proposed method carries out an approach through two main steps. Firstly, the optimal amount of load shedding power considering renewable energy sources and the ability to adjust the primary and secondary frequencies of the generator is calculated to restore the frequency to the allowed range. Next, distributing the optimal load shedding power for each bus is based on the combination of different criteria to meet the economic and technical goals. On the technical side, this paper also considers two criteria about the voltage distance, and the voltage sensitivity index. These two criteria contribute to reducing voltage drop and improving voltage stability when the microgrid operates in island mode. From the economic perspective, it considers the load importance factor, thereby minimizing the economic losses caused by load shedding. The AHP algorithm is applied in this paper to determine the importance of loads and the importance of the different criteria when they are combined. The effectiveness of the proposed method is demonstrated through simulation of IEEE 16-bus microgrid with 6-source. [ABSTRACT FROM AUTHOR]

Generating minimum energy points (MEPs) is an optimal solution of many real-world problems, such as the selection of best locations for hospitals inside a city that reduce the overcrowding and competition and avoid the less-populated regions. The key idea is considering these locations as charged particles with the same sign (i.e., repel each other) inside a box and distribute these points by minimizing the total electric potential energy (TEPE) among them. The practice demonstrated that most of the existing techniques for generating MEPs are complex, especially for non-mathematicians. Therefore, the greedy algorithm (GreA) is the classical widely used algorithm for its simplicity even though a satisfactory result is not guaranteed. This paper gives a novel algorithm for generating MEPs from identically charged particles in 1D, 2D and 3D unit hypercubes. The results show that the new algorithm distributes the points far away from each other to reduce the TEPE of the generated MEPs more effectively than the GreA. The new algorithm is a significant improvement of the GreA to overcome its unsatisfactory results. Therefore, the new algorithm in its current form or after some improvements is highly recommended to be used instead of the GreA for many different applications. [ABSTRACT FROM AUTHOR]

The reference input dc voltage of grid connected voltage source inverter (GCVSI) is altered in this article based on power (both active and reactive) injection from GCVSI for minimising inverter switching losses, and total harmonic distortion (THD) of grid current. If the GCVSI is exclusively used for actual power injection from the photo-voltaic (PV) system to the utility grid, the needed input dc voltage of GCVSI is twice the utility grid phase peak voltage. According to the literature, GCVSI is also used to compensate for power quality issues, and in these circumstances, the dc-link voltage value is determined by the maximum power injection of GCVSI. Under reduced load, and reduced power generation from the PV system, keeping maximum GCVSI input dc voltage reference causes extra voltage stress at GCVSI switches, and the grid current THD is worse due to high ripple current in filter inductance. Therefore, to reduce the inverter switching losses and to improve the grid current THD, the relationship between the GCVSI input dc voltage reference and the power flow from GCVSI has been formulated. The proposed work is verified using simulation studies, as well as hardware studies, and the results are compared with existing methods for validation. [ABSTRACT FROM AUTHOR]

1,1-Diisopropyl-3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)urea was given by two-steps method, then the single crystal was measured by using X-ray diffraction. According to density functional theory (DFT) by using the 6-311 ± G (2d, p) basis set, the optimized structure of the molecule was calculated with the B3LYP method, then the calculated value was compared with the value of X-ray diffraction. The analysis of optimized conformation by DFT indicated that the crystal structure was consistent with single crystal by X-ray diffraction. Finally, DFT was used to study the molecular electrostatic potential and frontier molecular orbitals of the title compound, which revealed its physicochemical properties. [ABSTRACT FROM AUTHOR]

This paper intends to study the following degenerate fractional Schrödinger–Kirchhoff–Poisson equations with critical nonlinearity and electromagnetic fields in R 3 : { ε 2 s M ([ u ] s , A 2) (− Δ) A s u + V (x) u + ϕ u = k (x) | u | r − 2 u + (I μ ∗ | u | 2 s ♯ ) | u | 2 s ♯ − 2 u , x ∈ R 3 , (− Δ) t ϕ = u 2 , x ∈ R 3 , where ε > 0 is a positive parameter, 3 / 4 < s < 1 , 0

In this work, we present a finite element (FE) approach for analyzing flexoelectric beam energy harvesters with nonuniform cross-section. A two nodes finite element model with 10 degrees of freedom is proposed and Hermite polynomials are adopted to satisfy the higher order continuity requirement of the electric potential and displacement due to flexoelectricity. The proposed model can also be simplified to investigate a flexoelectric actuator, for which analytical solutions are obtained and thus can be used to validate the proposed FE method. Results indicate the performance of flexoelectric energy harvesters with nonuniform cross-section can exceed that of rectangular ones. [ABSTRACT FROM AUTHOR]

3-(Adamantan-1-yl)-4-(4-fluorophenyl)-1-{[4-(2-methyoxyphenyl)piprazin-1yl]-methyl}-4,5-dihydro-1H-1,2,4-triazole-5-thione (AFT) was synthesized and spectroscopic investigations have been made experimentally and theoretically. The electrostatic potential maps and frontier orbital visualizations were used to comment of molecular polarity and stability in AFT. In AFT, thione group, methoxyphenyl ring, and triazole are the strongest repulsion and attractive reactive sites. The chemical descriptors in different solvents and NLO properties are predicted. For different solvents and gas phase, UV-vis theoretical spectra are being used to assess the electronic transition. Solvation free energy in water (hydration free energy) indicates good solubility of AFT in an aqueous medium, factor that corroborates the biological activity, in as much as that bioorganic processes occur in aqueous medium. Solvation produces a lowering of absorption in the UV-vis region. After evaluating the drug likeness properties, the title compound was examined for its analgesic activity by means of molecular docking and MD simulations. The MD simulations and docking studies suggested inhibitory activity against analgesic protein glutamate receptor. [ABSTRACT FROM AUTHOR]