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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.

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 current study, the adsorption properties of the molecule (4E,6E)-4-(4-hydroxyphenyldiazenyl)-N-((furan-2-yl)methylene)benzenamine (AZO) on BN(6,6-8) nanotube was studied by density functional theory (DFT) in the gaseous phase for the first time. The non-bonded interaction effects of compounds AZO and BN(6,6-8) nanotube on the electronic properties, and natural charge were investigated and discussed. The electronic spectra of the compound AZO and the complex BN(6,6-8)/AZO were calculated by time dependent density functional theory (TD-DFT) for investigation of the maximum wavelength value of the AZO before and after the non-bonded interaction with the BN(6,6-8) nanotube and molecular orbitals involved in the formation of absorption spectrum of the complex AZO at maximum wavelength.

Non-covalent interactions have been investigated in several orientations of (4E,4E)-4-(4-hydroxyphenyldiazenyl)-N-((furan-2-yl)methylene)benzenamine/armchair single-wall boron nitride nanotube [EE-HPDFMB/SWBNNT] complexes at ωB97X-D/6-31G(d) level of theory. Global reactivity indexes show electrophile and nucleophile roles of EE-HPDFMB and SWBNNT, respectively. This result confirms molecular electrostatic potential maps and low HOMOSWBNNT–LUMOEE-HPDFMB gap. These interactions as weak forces can cause a physical adsorption and encapsulation of EE-HPDFMB with medicinal properties in the SWBNNT. More negative values (− 25.7 and − 47.2 kJ mol−1) of adsorption energy including zero point energy and basis set superposition error corrections ($$D_{\text{e}}^{0}$$) in the inside complexes show better adsorption strength, stable configuration and small red shift than outside. This issue mainly results from existence of the several π–π and CH–π stacking interactions in the inside complexes. More importantly, obtained electron density ρ(r) and Laplacian ∇2ρ(r) from QTAIM analysis reveal that the π–π stacking in the inside is stronger than outside complex. Low second-order stabilization energies in the in/outside complexes are confirmation for these non-covalent interactions in electron view point.

Due to the toxicity and resistance of anticancer drugs, various methods have been investigated to improve their effects in cancer treatment. Since boron nitride nanotubes (BNNTs) are biocom...

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 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 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 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.

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.