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In the present work, at first, DFT calculations were carried out to study the molecular structure of the tenofovir at B3LYP/MidiX level of theory and in the water as solvent. The HOMO/LUMO molecular orbitals, excitation energies and oscillator strengths of investigated drug were also calculated and presented. NBO analysis was performed to illustrate the intramolecular rehybridization and electron density delocalization. In the following, a molecular docking study was performed for screening of effective available tenofovir drug which may act as an efficient inhibitor for the SARS-CoV-2 Mpro. The binding energy value showed a good binding affinity between the tenofovir and SARS-CoV-2 Mpro with binding energy of-47.206 kcal/mol. Therefore, tenofovir can be used for possible application against the SARS-CoV-2 Mpro.

The adsorption of the Zejula drug on the surface of B12N12 nanocluster has studied using DFT and TD-DFT. The quantum calculations have performed at the M062X/6–311 + + G(d,p) level of theory in the solvent water. The adsorption of the Zejula from N13 atom on the B12N12 leads to the higher electrical conductivity due to the low Eg rather. The change of DM also displays a charge transfer between Zejula and nanocluster. The UV absorption and IR spectra were calculated. The adsorption of Zejula drug over B12N12 nanocluster in the complexes Zejula/B12N12 can be considered as a bathochromic shift. According to QTAIM analysis, -G(r)/V(r) values for B-O and B-N bonds confirming the electrostatic and partial covalent character. The values of LOL and ELF confirm that the interactions are dominated by electrostatic interaction contributions. The calculated data reveal the B12N12 nanocluster can be appropriate as a biomedical system for the delivery of Zejula drug.

In this research, a DFT calculation was performed for study to investigate the encapsulation of the anticancer drug Ibrance into CNT(8,8-7) by using M062X/6-311G* level of theory in the solvent water. TD-DFT method was used to compute the electronic spectra of the Ibrance drug, CNT(8,8-7) and complex CNT(8,8-7)/Ibrance in aqueous medium for the study of non-bonded interaction effect. The non-bonded interaction effects of Ibrance drug with CNT(8,8-7) on the electronic properties and natural charges have been also studied. The results display the change in title parameters after process adsorption. According to NBO results, the molecule Ibrance and CNT(8,8-7) play as both electron donor and acceptor at the complex CNT(8,8-7)/Ibrance. Charge transfer, on the other hand, occurs between the bonding, antibonding, or nonbonding orbitals of Ibrance drug and CNT (8,8-7). According to QTAIM analysis and the LOL and ELF values, all intermolecular bonds in the complex are non-covalent in nature. As a result, CNT(8,8-7) can be thought of as a drug delivery system for transporting Ibrance as an anticancer drug within biological systems.

The adsorption of Doxepin (DOX) drug on the surfaces of B12N12 and Al12N12 nanoclusters was studied by using DFT and TD-DFT calculations at the B3PW91 method and 6–31 + G* basis set in the solvent (water). The adsorption effect of the DOX drug on the bond lengths, electronic properties, and dipole moment of the B12N12 and Al12N12 nanoclusters was studied. The change in λmax was assessed by an investigation of calculated UV spectra. NBO analysis displayed a charge transfer between DOX and two nanoclusters. The LOL and ELF values of the B–N bond are the greater than B–O, Al–O, and Al–N bonds, confirming stronger interaction between the boron atom of B12N12 nanocluster and the nitrogen atom of the DOX drug. It is found that the B12N12 nanocluster can be suitable as a drug carrier system for the delivery of DOX drug. The results of our study can be used to design a suitable carrier for the DOX drug.

For the first time in the present study, the non-bonded interaction of the Coniine (C8H17N) with carbon monoxide (CO) was investigated by density functional theory (DFT/M062X/6-311+G*) in the gas phase and solvent water. The adsorption of the CO over C8H17N was affected on the electronic properties such as EHOMO, ELUMO, the energy gap between LUMO and HOMO, global hardness. Furthermore, chemical shift tensors and natural charge of the C8H17N and complex C8H17N/CO were determined and discussed. According to the natural bond orbital (NBO) results, the molecule C8H17N and CO play as both electron donor and acceptor at the complex C8H17N/CO in the gas phase and solvent water. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in two molecules C8H17N and CO. We have also investigated the charge distribution for the complex C8H17N/CO by molecular electrostatic potential (MEP) calculations using the M062X/6-311+G* level of theory. The electronic spectra of the C8H17N and complex C8H17N/CO were calculated by time dependent DFT (TD-DFT) for investigation of the maximum wavelength value of the C8H17N before and after the non-bonded interaction with the CO in the gas phase and solvent water. Therefore, C8H17N can be used as strong absorbers for air purification and reduce environmental pollution.

A polarizing light beam splitter is created in the form of two Dove prisms of BK7 glass with a multilayer thin-fi lm coating made of two periodic substructures between them. The number of layers of Nb2O5 and SiO2 in each structure and their thicknesses are chosen to ensure that they reflect s-polarized and transmit p-polarized components of the incident light over the entire specified working spectral range of the splitter. This is achieved by partial overlap and supplementation by one another of photon band-gap structures of the corresponding structures at the Brewster angle. For a full divergence angle of the input light beam of up to 10o, the manufactured polarizing splitter provides a degree of polarization of 0.99 over the working wavelength range of 400–800 nm. Since the material for making the polarizing splitter is optical glass, the size of the splitters of this design is limited only by the working volume of the vacuum chambers used to deposit the optical coatings.

In the present work, at first, density functional theory (DFT) calculations were utilized for the molecular design of the four new butanoic acid derivatives at B3LYP/6-31+G(d) level of theory. After DFT calculations, synthesis, FT-IR, 1H NMR, and 13C NMR spectra of corresponding molecules were presented. The NBO analysis and electronic properties of the four new synthesized butanoic acid (1, 2, 3, 4) were carried out to compare their stability and reactivity. Finally, the values of octanol/water partition coefficient (miLogP), the molecular polar surface area (TPSA), the number of atoms of the molecule (natoms), the number of hydrogen bond acceptors (nON), the number of hydrogen bond donors (nOHNH), the number of violations of the Ro5 (nviolations), the number of rotatable bonds (nrotb), the molecular volume (Vm), the molecular weight (MW) and bioactivity scores were estimated and discussed.

In this research, the four pyrimidine derivatives have been studied by using density functional theory (DFT/B3LYP/6-31G*) in solvent water for the first time. After quantum-chemical calculations, the title compounds have been synthesized. The electronic spectra of the new derivatives in solvent water were performed by the time-dependent DFT (TD-DFT) method. The equilibrium geometry, the HOMO and LUMO orbitals, MEP, excitation energies, natural charges, oscillator strengths for the molecules have also been calculated. NBO analysis has been calculated in order to elucidate the intramolecular, rehybridization and delocalization of electron density. These molecules have high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds. Antioxidant properties of the title compounds have been investigated and discussed.

In this research, we studied the adsorption effect of the noroxyhydrastinine (NOS) on the electronic and optical properties of B12N12 fullerene using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations with the B3LYP/6-311+G(d) level of theory in water for the first time. The calculated adsorption energies of NOS with the B12N12 fullerene were computed at T = 298.15 K with the B3LYP functional. The UV/Vis absorption and IR spectra were computed and studied for study the significant changes happening in interactions between NOS molecule and B12N12 fullerene. The calculated results indicate that the adsorption of the NOS from the side of the oxygen atom of carbonyl group on the B12N12 fullerene (configuration A) has the most stability rather than configuration B. According to the NBO results, the NOS molecule and B12N12 fullerene identify as both electrons donor and acceptor at the complexes B12N12–NOS. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in the NOS and B12N12 fullerene. It is found that the applied B12N12 fullerene can be suitable as a drug carrier for the delivery of NOS as anticancer drug.

For the first time in the present study, we studied the adsorption effect of the Solriamfetol (SOF) on the electronic and optical properties of B12N12 fullerene using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations with the M062X/6- 311++G(d,p) level of theory in the solvent water. The calculated adsorption energies of SOF drug with the B12N12 fullerene were computed at T= 298.15 K with the M062X functional. The UV/Vis absorption spectra were computed and investigated for the study of the significant changes in interactions between SOF and B12N12 fullerene. The IR spectra were also calculated and investigated. The calculated results indicate that the adsorption of the SOF drug from its internal NH2 group on the B12N12 fullerene (configuration B) has the most chemical stability rather than configuration A and C. According to the NBO results, the SOF molecule and B12N12 fullerene are identified as both electrons donor and acceptor at the complexes B12N12-SOF. On the other hand, the charge transfer occurs between the bonding, anti-bonding, or nonbonding orbitals in the SOF drug and B12N12 fullerene. It is found that the applied B12N12 fullerene can be suitable as a drug carrier for the delivery of SOF as a drug for the treatment of excessive sleepiness.

In the current work, the adsorption of Zolinza (ZOL) drug on B12N12 and Al12N12 nanocages was investigated using density functional theory (DFT) and time-dependent DFT (TDDFT) calculations at the M06-2X/6-31+G* level of theory in the solvent water. We have studied the adsorption effect of the ZOL on the bond lengths and electronic properties such as frontier molecular orbital (FMO) analysis, dipole moment, and excited states of B12N12 and Al12N12 nanocages. The UV absorption spectra were computed to study the changes that occur during the adsorption process of ZOL on surface B12N12 and Al12N12 nanocages. Natural bond orbital (NBO) analysis revealed a charge transfer from the oxygen and nitrogen atoms of ZOL to the B and Al atoms of nanocages. The analysis of the LOL and ELF was shown the B-N and B-O bonds are greater than the other bonds, representing higher electron density localization and stronger covalent characteristic. It is found that the applied B12N12 fullerene can be suitable as a drug carrier for the delivery of ZOL drug.

In this study, the antioxidant property of eight new azomethine derivatives underwent theoretical and experimental investigations. Azomethines have antioxidant activity. This is the first time the molecular structures and antioxidant property of these derivatives have been studied. The molecular structures were optimized using Density functional theory (DFT). The Bond Dissociation Enthalpy (BDE), Mulliken Charges, NBO analysis, Ionization Potential (IP), Electron Affinities (EA), HOMO and LUMO energies, Hardness (η), Softness (S), Electronegativity (μ), Electrophilic Index (ω), Electron Donating Power (ω-), Electron Accepting Power (ω+), and Energy Gap (Eg) were calculated in order to deduce scavenging action of the eight new synthesized azomethines (DIA-3,4,5,6,7,8,9,10). Spin density calculations and NBO analysis were also carried out to understand the antioxidant activity mechanism. These molecules have high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds. Experimental investigations establish high antioxidant and antitumor activities of the synthesized azomethine derivatives.

In this research, the density functional theory (DFT) calculations were carried out for investigation non-bonded interaction between the anticancer drug Fludarabine (Fludara) with sugar molecule (2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyloxolane-3,4-diol (OXO) by using B3LYP/6-311+G* level of theory in the solvent water. The electronic spectra of the Fludara drug and Fludara/OXO complex in solvent water were calculated by time dependent density functional theory (TD-DFT) for the study of intermolecular interaction effect. The non-bonded interaction effects of the Fludara drug with OXO on the electronic properties, natural charges and chemical shift tensors have been also detected. The results display the change in title parameters after interaction process. According to the natural bond orbital (NBO) results, the Fludara molecule and OXO play as both electron donor and acceptor at the Fludara/OXO complex. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in two molecules drug and OXO.

The aim of this work is a study of the encapsulation and intermolecular non-bonded interaction of an anticancer drug Talzenna into carbon nanotube [CNT(8,8-7)] and boron nitride nanotube [BNNT(8,8-7)]. The interaction effects of Talzenna with the CNT and BNNT on electronic and adsorption properties were theoretically investigated in the solvent phase at the M062X/6-311G* level of theory. With the encapsulation of Talzenna drug, the electronic properties of the CNT and BNNT nanotubes change significantly. The electronic spectra of the Talzenna drug, complexes CNT/Talzenna and BNNT/Talzenna in the solvent water were calculated by Time-Dependent Density Functional Theory (TD-DFT) for the study of adsorption effect. According to the natural bond orbital (NBO) results, all three molecules Talzenna, CNT and BNNT play as electrons donor and acceptors at the complexes CNT/Talzenna and BNNT/Talzenna. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in molecules Talzenna, CNT and BNNT. Based on the results, CNT(8,8-7) and BNNT(8,8-7) can be used as a drug delivery system for the transportation of Talzenna as anticancer drug within the biological systems.

In the present work, the adsorption of the molecule cytosine on carbon nanotube [CNT] (6,6-6) was investigated for the first time using density functional theory (DFT) calculations in the gas phase. The non-bonded interaction effect of compounds cytosine and CNT(6,6-6) nanotube on the electronic properties, chemical shift tensors and natural charge was investigated. The electronic properties of the obtained complex change after cytosine adsorption. The natural charge analysis showed that the charge transfer occurs between cytosine and CNT(6,6-6) nanotube and it was induced the dipole moment to the CNT(6,6-6) nanotube. Moreover, the formation of an intermolecular hydrogen bond between cytosine and CNT(6,6-6) nanotube has been investigated. The electronic spectra of the isolated molecule cytosine and the complex CNT(6,6-6)/cytosine in the gas phase were calculated by time dependent density functional theory (TD-DFT). The various parameters such as equilibrium geometry, the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) of the cytosine and CNT(6,6-6) nanotube were calculated and discussed consequently.

The main purpose of this study is a better comprehension of the non-bonded interaction between an anticancer drug Ciclopirox and carbon nanotube [CNT(6,6-6)]. The electronic structure and adsorption properties of the molecule Ciclopirox over the surface of CNT were theoretically studied in the solvent phase at the B3LYP/6-31G* level of theory for the first time. The electronic spectra of the Ciclopirox drug, CNT(6,6-6) and complex CNT(6,6-6)/Ciclopirox in solvent water were calculated by time dependent density functional theory (TD-DFT) for the investigation of adsorption effect. The non-bonded interaction effects of the Ciclopirox drug with CNT(6,6-6) on the chemical shift tensors and natural charge have been also detected. According to the natural bond orbital (NBO) results, the molecule Ciclopirox and CNT(6,6-6) play as both electron donor and acceptor at the complex CNT(6,6-6)/Ciclopirox. On the other hand, the charge transfer is occurred between the bonding, antibonding or nonbonding orbitals in two molecules drug and CNT. As a consequence, CNT(6,6-6) can be considered as a drug delivery system for the transportation of Ciclopirox as anticancer drug within the biological systems.

In this study, the antioxidant property of new synthesized azomethins has been investigated as theoretical and experimental. Methods and Results: Density functional theory (DFT) was employed to investigate the Bond Dissociation Enthalpy (BDE), Mulliken Charges, NBO analysis, Ionization Potential (IP), Electron Affinities (EA), HOMO and LUMO energies, Hardness (η), Softness (S), Electronegativity (µ), Electrophilic Index (ω), Electron Donating Power (ω-), Electron Accepting Power (ω+) and Energy Gap (Eg) in order to deduce scavenging action of the two new synthesized azomethines (FD-1 and FD-2). Spin density calculations and NBO analysis were also carried out to understand the antioxidant activity mechanism. Comparison of BDE of FD-1 and FD-2 indicate the weal antioxidant potential of these structures. Conclusion: FD-1 and FD-2 have very high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds.

Highlights • Study of the molecular structure of the Atazanavir molecule by DFT method. • Investigation of the electronic properties, MEP and NBO analysis, charges and UV spectrum of the Atazanavir molecule. • The interaction of Atazanavir drug with the Coronavirus was investigated by molecular docking., Atazanavir (ATZ) is an antiviral drug synthesized. ATZ is being investigated for potential application against the Coronavirus 2019-nCoV. To find candidate drugs for 2019-nCoV, we have carried out a computational study to screen for effective available drug ATZ which may work as an inhibitor for the Mpro of 2019-nCoV. In the present work, the first time the molecular structure of ATZ molecule has been studied using Density Functional Theory (CAMB3LYP/6-31G*) in solvent water. The electronic properties, atomic charges, MEP, NBO analysis, and excitation energies of ATZ have also been studied. The interaction of ATZ compound with the Coronavirus was performed by molecular docking studies., Graphical Abstract Image, graphical abstract

In current work, the adsorption of Sulfanilamide (SLF) drug over B12N12 and Al12N12 fullerenes was studied using DFT and TDDFT calculations at the M06-2X/6-31+G** level in the solvent water for the first time. The adsorption effect of the SLF on the bonds length, electronic properties such as charge analysis, frontier molecular orbital (FMO), dipole moment and optical properties of B12N12 and Al12N12 fullerenes was investigated. The UV absorption spectra were calculated for study the significant changes are taking place in interactions between SLF and B12N12 and Al12N12 fullerenes. According to charge analysis, it is found that charge transfer occurs from SLF drug to fullerenes and from fullerene to SLF drug. The analysis of the LOL and ELF was shown the N-B and O-B bonds are greater than the other bonds, representing higher electron density localization and stronger covalent characteristic. The adsorption of the SLF from the head of N atom of sulfonamide group on the surface of B12N12 with the lower energy gap (EG) was more considerable than the head O atom and the N atom of NH2-Ar group. It is found that the applied B12N12 fullerene can be suitable as a drug carrier for the delivery of SLF drug.

In this work, density functional theory (DFT) calculations were performed to investigate the complex formation ability of Meso-2,3-dimercaptosuccinic acid (DMSA) with metal ions (Cd2+, Hg2+ and Pb2+) in water. The binding energy values and thermodynamic parameters have been calculated. Natural bond orbital and charge decomposition analyses show an effective charge transfer from the oxygen and sulfur atoms of the DMSA to metal ions. Quantum theory of atoms in molecules analysis reveals that the covalent interactions between DMSA and Pb2+ are the driving force in complex formation, while the non-covalent interactions, mainly, electrostatic interactions play an important role in the complex formation of the DMSA with Cd2+ and Hg2+. Finally, The electronic properties such as highest occupied molecular orbital, lowest unoccupied molecular orbital energies, electronic chemical hardness, electronic chemical potential and global electrophilicity were calculated to get a better insight of molecular properties.

Background: Triazavirin (2-methylsulfanyl-6-nitro[1,2,4]triazolo[5,1-c][1,2,4] triazin-7(4H)-one, TZV) is an antiviral drug synthesized. TZV is being investigated for potential application against the Coronavirus 2019-nCoV. Aim and Objective: In order to find candidate drugs for 2019-nCoV, we have carried out a computational study to screen for effective available drug Triazavirin (C5H4N6O3S) which may work as inhibitor for the Mpro of 2019-nCoV. Methods: In the present work, first time the molecular structure of title molecule has been investigated using Density Functional Theory (DFT/B3LYP/MidiX) in gas phase. Results: The molecular HOMO-LUMO, excitation energies and oscillator strengths of investigated compound have also been calculated and presented. The interaction of TZV compound with the Coronavirus was performed by molecular docking studies. Conclusion: Therefore, TZV can be used for potential application against the Coronavirus 2019-nCoV.

This study used the density functional theory (DFT) methods to evaluate the geometrical properties, UV, the lowest unoccupied molecular orbital (LUMO), the highest occupied molecular orbital (HOMO) analysis, and the molecular electrostatic potential (MEP) of oxime ether derivatives containing a quinoxaline. In addition, the stability of the molecule resulting from hyper conjugative interactions charge delocalization was studied using a natural bond orbital (NBO) analysis. The HOMO-LUMO energy gaps indicated different charge-transfer possibilities within the regarded molecules. Eventually, NBO analysis demonstrates the charge transfer between the lone pairs and the localized bonds.

In the present work, the non-bonding interaction of the new drug Alectinib and the CNT(6,6-6) nanotube has been studied at the B3LYP/6-31G* level of theory. Results have shown that the electronic properties, chemical shift tensors, and natural charges are sensitive to the adsorption on the CNT(6,6-6) nanotube. Furthermore, we studied the electronic spectra of the Alectinib and the complex CNT(6,6-6)/Alectinib by time dependent DFT (TD-DFT) method for investigation of the maximum wavelength value of the Alectinib before and after the non-bonded interaction with the CNT(6,6-6) nanotube. It was found that the adsorption of the compound Alectinib over the CNT(6,6-6) changed the value λmax as bathochromic shift.

For the first time in the present work, the adsorption properties of the Furanocoumarins derivatives at the non-bonded interaction with CO and CO2 were investigated by density functional theory (DFT: B3LYP/6-311+G* and M06-2X/6-311+G* levels of theory) in the solvent water. The non-bonded interaction of the title compounds with CO and CO2 on the electronic properties such as EHOMO, ELUMO, the energy gap between LUMO and HOMO, global hardness was determined. Furthermore, chemical shift tensors, natural charge of the Furanocoumarins derivatives and the related complexes were determined and discussed. We have also investigated the charge distribution for the related complexes by molecular electrostatic potential (MEP) calculations using the B3LYP/6-311+G* level of theory. The electronic spectra of the Furanocoumarins derivatives and the related complexes were calculated by time dependent DFT (TD-DFT) for investigation of the maximum wavelength value of the Furanocoumarins derivatives before and after the non-bonded interaction with the CO and CO2. Furanocoumarins can be used as strong absorbers for air purification in contaminated territories and cities.

In the present work, first time the molecular structures of three newly synthesized azomethine dyes: (1Z)-N-benzylidene-4-((E)-1-(oxim)ethyl)benzenamine (AAFOX-1), 4-((1Z)-(4-((E)-1-(oxim)ethyl)phenylimino)methyl)phenol (AAFOX-7), (Z)-1-(4-((Z)-(4-methoxybenzylidene)amino)phenyl)ethanone oxime (AAFOX-8) have been investigated using Density Functional Theory (DFT) in dimethylformamide (DMF). The electronic spectra of azomethine dyes in a DMF solvent was carried out by TD-DFT method. After quantum-chemical calculations three new azomethine dyes for optoelectronic applications were synthesized. FT-IR spectra of the title compounds are recorded and discussed. The computed absorption spectral data of the azomethine dyes are in good agreement with the experimental data, thus allowing an assignment of the UV spectra. The molecular HOMO-LUMO, excitation energies and oscillator strengths for E and Z isomers of the dyes have also been calculated and presented. Optical Properties of the PVA-films containing new substances have been also investigated. Polarizing Efficiency (PE) of obtained PVA-film is 70–80 % at Stretching Degree (Rs) 3.5. First time anisotropy of thermal and electrical conductivity of PVA-films containing E and Z isomers of the dyes was also measured and discussed. It is new result for physical chemistry of organic dyes.

In the present work the adsorption properties of the molecule Resveratrol (RSV) (trans-3,5,4′-Trihydroxystilbene) on CNT(8,0-10) nanotube was investigated by Density Functional Theory (DFT) in the gaseous phase for the first time. The non-bonded interaction effects of compounds RSV and CNT(8,0-10) nanotube on the electronic properties, chemical shift tensors and natural charge were determined and discussed. The electronic spectra of the RSV and the complex CNT(8,0-10)/RSV in the gaseous phase were calculated by Time Dependent Density Functional Theory (TD-DFT) for investigation of the maximum wavelength value of the RSV before and after the non-bonded interaction with the CNT(8,0-10) nanotube and molecular orbitals involved in the formation of absorption spectrum of the complex RSV at maximum wavelength.

In the present work, the molecular structures of two new azomethine dyes: Download : Download high-res image (99KB) Download : Download full-size image have been predicted and investigated using Density Functional Theory (DFT) in dimethylformamide (DMF). The geometries of the azomethine dyes were optimized by B3LYP/6-31+G* level of theory. The electronic spectra of these azomethine dyes in a DMF solvent was carried out by using TD-B3LYP/6-31+G* method. After quantum-chemical calculations two new azomethine dyes for optoelectronic applications were synthesized. FT-IR spectra of the title compounds are recorded and discussed. The computed absorption spectral data of the azomethine dyes are in good agreement with the experimental data, thus allowing an assignment of the UV/Vis spectra. On the basis of polyvinyl alcohol (PVA) and the new synthesized azomethine dyes polarizing films for visible region of spectrum were developed. The main optical parameters of the polarizing PVA-films (Transmittance, Polarization Efficiency and Dichroic Ratio) have been measured and discussed. Anisotropy of thermal and electrical conductivity of the PVA-films have been studied and explained.

In the present work, Density Functional Theory (DFT) was first time employed to investigate the interaction between new drug (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol (Syndros) and the CNT(6,6-6) Nanotube in the gaseous phase. The interaction effects of compounds Syndros and CNT (6,6-6) nanotube on the electronic properties, chemical shift tensors and natural charge was also determined and discussed. The electronic spectra of the Syndros and the complex CNT(6,6-6)/Syndros in the gas phase were calculated by Time Dependent Density Functional Theory (TD-DFT) for the formation of adsorption effect on maximum wavelength of the Syndros. Nucleus-Independent Chemical Shifts (NICS) calculations have also been carried out for the compound Syndors and the complex CNT(6,6-6)/Syndros and the aromaticity of the compound Syndors before and after interaction with the CNT(6,6-6) Nanotube was investigated.

In this research, we report the results of experimental and density functional theory (DFT)/time-dependent DFT analyses of two new azo derivatives that absorb light in the visible range: (E)-2-((4-(diethylamino)phenyl)diazenyl)-6-methoxy-3-methylbenzo[d]thiazol-3-ium (I) and N,N-diethyl-4-((6-methoxybenzo[d]thiazol-2-yl)diazenyl)aniline (II) in the presence of water (I) and chloroform (II). The molecular geometry and excited states of the compounds were investigated, and their natural bond orbital, frontier molecular orbital, quantum theory of atoms in molecules, and nonlinear optical (NLO) parameters were calculated. In addition, Fourier-transform infrared, nuclear magnetic resonance, and ultraviolet/visible spectral parameters were generated from the derived structures and compared to experimental spectral parameters. The practical applicability of the azo derivatives was investigated by determining their electronic and NLO properties, which demonstrated that both molecules have potential for optoelectronic and photonic applications. A high degree of approximation between the calculated and experimental results was demonstrated.

In present work, Polarization, Excited States, FT-IR, 1 H, 13 C NMR, Trans–Cis ( E → Z ) Isomerization Properties and Anisotropy of Thermal and Electrical Conductivity of the three new Azomethines dyes such as: 4-((E)-((4-((E)-phenyldiazenyl)phenyl)imino)methyl)benzoic acid ( I ), 5-phenyl-N-(pyrimidin-2-yl)isoxazole-3-carboxamide ( II ) and (Z)-1-(4-((E)-((4-phenylcyclopenta-1,4-dien-1-yl)methylene)amino)phenyl)ethanone oxime ( III ) in the presence of polyvinyl alcohol (PVA) matrix were studied. The absorption spectrum of the I , II and III in dimethylformamide (DMF) solution was calculated. The nature of absorption peaks of the dyes in the UV/Vis spectral regions was interpreted. The molecular HOMO-LUMO, excitation energies and oscillator strengths for E and Z isomers of the I , II and III have also been calculated and presented. Optical Properties of the PVA-films containing these new synthesized dyes have investigated. Polarizing Efficiency (PE) of obtained PVA-film is 97–98% at Stretching Degree (R s ) 3.5. Anisotropy of thermal and electrical conductivity of the PVA-films containing the title compounds was also measured and discussed.

In the present work, the quantum chemical calculations of the molecular structures of the two newly synthesized dichroic dyes: 2-methoxy-4-((1E)-((4-(phenyldiazenyl)phenyl)imino)methyl)phenyl isonicotinate (IN-1); 2-methoxy-5-((1E)-((4-(phenyldiazenyl)phenyl)imino)methyl)phenyl isonicotinate (IN-2) have been predicted using Density Functional Theory (DFT) in solvent dimethylformamide (DMF). The geometries of the dichroic dyes were optimized using the B3LYP/6-311+G* level of the theory. In addition, the electronic spectra of these compounds in solvent DMF were carried out using the same method. After quantum-chemical calculations dichroic dyes for optoelectronic applications were synthesized. Based on polyvinyl alcohol (PVA) and the new synthesized azomethine dyes polarizing films for UV/Vis regions of the spectrum were developed. The main optical parameters of polarizing PVA-films (Transmittance and Polarization Efficiency) have been measured and discussed.

In the present work, the quantum theoretical calculations of the molecular structures of the four new synthesized azomethine dyes such as: 1. ( E )- N -(4-butoxybenzylidene)-4-(( E )-phenyldiazenyl)aniline (PAZB-6), 2. ( E )- N -(4-(benzyloxy)benzylidene)-4-(( E ))-phenyldiazenyl)aniline (PAZB-7), 3. 4-(( E )-4-(( E )-phenyldiazenyl)phenyl)imino)methyl)phenol (PAZB-8), 4. ( E )- N -(4-methoxybenzylidene)-4-(( E ))-phenyldiazenyl)aniline (PAZB-9) have been predicted using Density Functional Theory in the solvent Dimethylformamide. The geometries of the azomethine dyes were optimized by PBE1PBE/6-31+G* level of theory. The electronic spectra of the title compounds in the solvent DMF was carried out by TDPBE1PBE/6-31+G* method. FT-IR spectra of the title compounds are recorded and discussed. Frontier molecular orbitals, molecular electrostatic potential, electronic properties, natural charges and Natural Bond Orbital (NBO) analysis of the mentioned compounds were investigated and discussed by theoretical calculations. The azomethine dyes were synthesized after quantum chemical modeling for optical applications. A new study of anisotropy of thermal and electrical conductivity of the colored stretched PVA-films have been undertaken.

Quantum-chemical calculations using the Density Functional Theory (DFT) approach for structural analysis of the new dichroic mono azo dye: Sodium (E)-5-((4-carboxylatophenyl)diazenyl)-2-hydroxybenzoate (S) (trans isomer) was carried out using B3LYP methods with 6-311+G* basis set. After calculations, the new mono azo dye was synthesized. UV, FT-IR and 1H NMR spectra of the compound S are reported. The electronic spectrum of the mono azo dye S was also carried out in the water solution. Interpretation of absorption strips in UV region of spectrum was also reported. On the basis of the polyvinyl alcohol (PVA) and the new dichroic synthesized azo dye thermostable polarizer film absorbing in the UV region of spectrum (λmax=388 nm) with effect of polarization (PE) in the absorption maximum 97% was developed. The main spectral-polarization parameters (transmittance, optical density) of stretched PVA-films were measured and discussed.It was also established that oriented colored PVA-films is phenomenon of anisotropy of thermal conductivity (l|| / l^). Thermal conductivity in the direction of orientation (l||) is higher than in the direction perpendicular to the orientations (l^). The developed thermostable polarizer film was used in polarizing microscopes, circular polarizers, magnetometers, spectropolarimeters and electrical signals sensors.

In this present work, first time interaction between new synthesized derivative of the 4-((E)-((4-((E)-phenyldiazenyl)phenyl)imino)methyl)benzoic acid (E-PABA) and the BN(6,6-7) Nanotube for medical applications were studied. The geometries of the compounds E-PABA, the BN(6,6-7) Nanotube and the Complex BN(6,6-7)/E-PABA were optimized by Density Functional Theory (DFT) in the gas phase. The adsorption effect of the compound E-PABA on the electronic properties, chemical shift tensors and natural charge of the BN(6,6-7) Nanotube was investigated and discussed. The electronic spectra of the E-PABA and the Complex BN(6,6-7)/E-PABA in the gas phase carried out by Time Dependent Density Functional Theory (TD-DFT) for the foundation adsorption effect on maximum wavelength of the E-PABA.

In the present work, Polarization, Excited States, Trans–Cis ( E → Z ) Isomerization Properties and Anisotropy of Thermal and Electrical Conductivity of the 4-(phenyldiazenyl)aniline in the presence of polyvinyl alcohol (PVA) matrix were studied. DFT, UV/Vis, IR-Spectroscopies and Indicator Method were used for Determination of Thermal Conductivity of polymer films. The absorption spectra of the 4-(phenyldiazenyl)aniline in dimethylformamide (DMF) solvent and in aqueous medium were calculated. The nature of absorption peaks of the 4-(phenyldiazenyl)aniline in the UV/Vis spectral regions were interpreted. The solvent effect on the absorption spectrum of the 4-(phenyldiazenyl)aniline has established. The molecular HOMO-LUMO, excitation energies and oscillator strengths for E and Z isomers of the 4-(phenyldiazenyl)aniline have also been calculated and presented. Optical Properties of the PVA-films containing 4-(phenyldiazenyl)aniline have been also investigated. Polarizing Efficiency (PE) of obtained PVA-film is 98–99% at Stretching Degree (R s ) 3.5. Anisotropy of thermal and electrical conductivity of PVA-films containing E and Z isomers of the 4-(phenyldiazenyl)aniline was also measured and discussed.

In the present work, the molecular structures of three new azomethine dyes: N-benzylidene-4-((E)-phenyldiazenyl)aniline (PAZB-1), 2-methoxy-4-(((4-((E)- phenyldiazenyl)phenyl)imino)methyl)phenol (PAZB-2) and 2-methoxy-5-((E)-((4-((E)- phenyldiazenyl)phenyl)imino)methyl)phenol (PAZB-8) have been predicted and investigated using Density Functional Theory (DFT) in dimethylformamide (DMF). The geometries of the azomethine dyes were optimized by PBE0/6-31 + G* level of theory. The electronic spectra of these azomethine dyes in a DMF solution was carried out by TDPBE0/6-31 + G* method. After quantum-chemical calculations three new azomethine dyes for optoelectronic applications were synthesized. FT-IR spectra of the title compounds are recorded and discussed. The computed absorption spectral data of the azomethine dyes are in good agreement with the experimental data, thus allowing an assignment of the UV/Vis spectra. On the basis of polyvinyl alcohol (PVA) and the new synthesized azomethine dyes polarizing films for Visible region of spectrum were developed. The main optical parameters of polarizing PVA-films (Transmittance, Polarization Efficiency and Dichroic Ratio) have been measured and discussed. Anisotropy of thermal conductivity of the PVA-films has been studied.

In the present work, isomerization, photophysical properties, thermal conductivity (λ) and spectral study of the N -Salicylideneaniline: 2-[(E)-(phenylimino)methyl]phenol (SA) under the action of UV radiation in the Polyvinyl Butyral (PVB) matrix were studied using the Indicator method and Density Functional Theory (DFT). The electronic absorption spectra of SA and its isomers (SA 1 and SA 2 ) in dimethylformamide (DMF) solutions were also calculated. The nature of absorption bands of SA, SA 1 and SA 2 in the visible and near ultraviolet spectral regions was interpreted. The excitation energies, electronic transitions and oscillator strengths for SA, SA 1 and SA 2 have also been calculated. Thermal Conductivity of PVB-films containing SA before and after UV radiation was also measured. A Photochromic PVB - film on the basis of SA for application in optical devices and display technologies was made.

Despite the significant role of ciclopirox as a novel anticancer agent to treat various cancers such as breast, liver, colorectal and bladder, it has some adverse effects and poor solubility in water. Hence, the enhancement of ciclopirox polarity is crucial in biological systems. In this work, the effect of selenium decoration on the interaction of ciclopirox drug molecule with B12N12 was investigated using density functional theory (DFT) calculations. Based on structural analysis, C O group of ciclopirox was chemisorbed on the boron and selenium atoms of B12N12 and Se-B12N12 nanoclusters, respectively. It was found that the selenium decoration significantly improves the reactivity of B12N12 toward ciclopirox. A short recovery time (~2.13 s) was predicted for ciclopirox desorption from the Se-B12N12 nanocluster surface. The vibrational frequency analysis was conducted to survey the vibration frequencies of bonds formed in the CPX/nanocluster complex. The charge transfer process was studied using charge decomposition analysis (CDA). Furthermore, Quantum theory of atoms in molecules (QTAIM) analysis revealed that the non-covalent interactions between CPX and nanoclusters are essential for the delivery process. Finally, electronic properties analysis showed that energy band gap of Se-B12N12 nanocluster is significantly reduced from 0.2835 to 0.2121 a.u after ciclopirox adsorption.

In the current work, density functional theory calculations were carried out to evaluate the potential ability of apomorphine, dopamine, hinokitiol and deferiprone chelating agents to coordinate Mn2+, Fe3+ and Zn2+ metal ions with a 1:1 ratio in water solution. The binding energy values reveal that Zn2+/chelating agent complexes are more stable compared to Mn2+/chelating agent and Fe3+/chelating agent complexes. In order to evaluate the parameters that describe the affinity between the metal ions and chelating agents, the metal ion/chelating agent interactions were analyzed by CDA, NBO, QTAIM, FMO analyses. Interestingly, it was found that the Fe O interactions in all complexes and Mn O interactions in [Mn-DFP]+ complex are mainly electrostatic, whereas other interactions have a covalent character. Moreover, TD-DFT studies showed n → π* and π → π* transitions in the absorption spectra of the complexes.

In this study, density functional theory (DFT) calculations were used to investigate the interaction of the B12N12 and Al12N12 nano-cages with alprazolam (ALP) in the gas phase and water at the B3LYP/6-31G(d,p) level of the theory. According to the obtained results, B12N12 nano-cage can be able to form a more stable complex with ALP in comparison to Al12N12. The stability of ALP/B12N12 and ALP/Al12N12 complexes was increased in the water as a simulation of the body condition. Natural bond orbital (NBO) analysis revealed an effective charge transfer from the nitrogen atoms of ALP to the boron atoms of nano-cages. Quantum theory of atoms in molecules (QTAIM) analysis indicated that the non-covalent interactions between Al12N12 and ALP are the main driving force in the complex formation, whereas ALP/B12N12 interaction is mainly electrostatic and partial covalent in nature. Moreover, there is an intra-molecular hydrogen bond between nitrogen atom of the nano-cages and hydrogen atom of ALP. Finally frontier molecular orbital (FMO) analysis was performed to get a better insight of the reactivity and stability of ALP/nano-cage complexes in the gas phase and water. Based on FMO analysis, B12N12 nano-cage is a better biosensor for the detection of ALP drug in comparison to Al12N12 due to the higher changes in its band gap.