Quantum chemical modeling of new derivatives of ( E,E )-azomethines: Synthesis, spectroscopic (FT-IR, UV/Vis, polarization) and thermophysical investigations

Shahab, Siyamak; Sheikhi, Masoome; Filippovich, Liudmila; Anatol’evich, Dikusar Evgenij; Yahyaei, Hooriye

doi:10.1016/j.molstruc.2017.02.056

Cited by 63 publications

(25 citation statements)

References 14 publications

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“…Orbital (NBO) analysis [26] using B3LYP/6-311++G** level in order to understand hyperconjugative interactions and charge delocalization.…”

Section: Methodsmentioning

confidence: 99%

“…A Frontier Molecular Orbitals (FMO) analysis [26,30] was done for the title compound using the B3LYP/6-311++G** level. The energies of two important molecular orbitals of the title compound in gas phase such as EHOMO, ELUMO and the HOMO-LUMO energy gap (∆E) of the title compound were calculated as shown in the Table 7 and Fig.…”

Section: Electronic Propertiesmentioning

confidence: 99%

“…A detail of quantum molecular descriptors of the title compound such as ionization potential (I=-EHOMO), electron affinity (A=-ELUMO), global hardness (η=I -A/2), electronegativity (χ=I + A/2), elec-tronic chemical potential (µ=-(I + A)/2) and electrophilicity (ω=µ2/2η), chemical softness (S=1/η) [26] are calculated and are listed in Table 7. The global hardness (η) corresponds to the HOMO-LUMO energy gap.…”

Section: Electronic Propertiesmentioning

confidence: 99%

“…Elec-tronegativity (χ) is a measure of the power of an atom or a group of atoms to attract electrons [26] and the chemical softness (S) describes the capacity of an atom or a group of atoms to receive elec-trons [26]. Dipole moment (µD) is a good measure for the asymmetric nature of a structure.…”

Section: Electronic Propertiesmentioning

confidence: 99%

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Molecular Structure, NMR, FMO, MEP and NBO Analysis of ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate Based on HF and DFT Calculations

2017

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In the present work, for the first time the quantum calculations of Ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate are evaluated using the HF and B3LYP methods with 6-311++G** basis set. The geometry of the title compound was optimized by B3LYP/6-311++G** level of theory. The theoretical 1 H and 13 C NMR chemical shift values of the title compound are calculated and compared with the experimental results. The computed data are in good agreement with the experimental data. Frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP), energy gap between HOMO and LUMO, electronic properties, thermodynamic parameters, natural charges distribution (NBO charges) and NBO analysis were investigated and discussed by theoretical calculations. KEYWORDSTetrazole DFT natural charge NBO analysis electronic properties Graphical AbstractMolecular structure, NMR, FMO… P a g e | 33

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“…Orbital (NBO) analysis [26] using B3LYP/6-311++G** level in order to understand hyperconjugative interactions and charge delocalization.…”

Section: Methodsmentioning

confidence: 99%

Section: Electronic Propertiesmentioning

confidence: 99%

Section: Electronic Propertiesmentioning

confidence: 99%

Section: Electronic Propertiesmentioning

confidence: 99%

See 2 more Smart Citations

Molecular Structure, NMR, FMO, MEP and NBO Analysis of ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate Based on HF and DFT Calculations

2017

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“…Анализ рынка жидкокристаллических устройств позволяет утверждать, что спрос на пленочные поляризаторы пропускающего, отражающего и пропускающе-отражающего типов будет возрастать в связи с постоянным ростом выпуска жидкокристаллических индикаторов и расширением сфер их применения. Исследования, направленные на создание пленочных поляризаторов различного функционального назначения, актуальны [1][2][3][4][5][6][7][8].…”

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(E,E)-diazomethines based on naphthalene-1,5-diamine and the study of their polarizrization properties

Дикусар

Filippovich²,

Шахаб

et al. 2020

Vescì Akademìì navuk Belarusì. Seryâ himičnyh navuk

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Liquid crystal devices are widely used in measuring instrumentation, consumer and industrial electronics, medical, scientific and military equipment. The production of these devices is a promising and developing industry. Analysis of the market of liquid crystal devices suggests that the demand for film polarizers of transmission, reflection and transmission reflection types will increase due to the constant growth of production of liquid crystal indicators and the expansion of their applications. Studies aimed at the creation of film polarizers for various functional purposes and the development of technologies for their manufacture are relevant. Naphthalene-1,5-diamine widely used in the production of complex intermediate intermediates, dyes, chemical additives to polymers, pharmaceuticals, pesticides, etc. Naphthalene-1,5-diamine is an available starting compound for obtaining on its base promising substances for the development of optical materials and biologically active compounds. By interaction of naphthalene-1,5-diamine with substituted aldehydes or benzaldehydes of vanillin series in the medium of boiling absolute methanol in the presence of catalytic amounts of glacial acetic acid, (E,E)-diazomethines with yields of 75–87 % were synthesized.

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Study of the Ribavirin drug adsorption on the surfaces of carbon nanotube and graphene nanosheet using density functional theory calculations

Sheikhi

Shahab

Balali

et al. 2021

Bulletin Korean Chem Soc

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Density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) calculations were performed in the solvent water for the study of the adsorption of the Ribavirin (RIB) on surfaces of the carbon nanotube (CNT) and graphene nanosheet (GNS). After the adsorption, the electronic properties of the CNT and GNS change. The adsorption energies are shown the strong adsorption in GNS/RIB (−0.816 eV) rather than CNT/RIB (0.544 eV). The dipole moment of CNT and GNS changes with the adsorption of the RIB from 0.00 to 4.57 and 7.05 Debye in CNT/RIB and GNS/RIB, respectively. The adsorption of the RIB molecule on CNT and GNS increases the value of λmax. The localized orbital locator and electron location function values for the CC bond confirm the stronger interaction between carbon atoms of GNS and RIB. Based on the results, it is suggested that GNS with a lower energy gap (3.03 eV) is a more suitable structure for adsorption of the RIB in comparison with the CNT (3.021).

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Quantum chemical modeling of new derivatives of ( E,E )-azomethines: Synthesis, spectroscopic (FT-IR, UV/Vis, polarization) and thermophysical investigations

Cited by 63 publications

References 14 publications

Molecular Structure, NMR, FMO, MEP and NBO Analysis of ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate Based on HF and DFT Calculations

Molecular Structure, NMR, FMO, MEP and NBO Analysis of ethyl-(Z)-3-phenyl-2-(5-phenyl-2H-1,2,3,4-tetraazol-2-yl)-2-propenoate Based on HF and DFT Calculations

(E,E)-diazomethines based on naphthalene-1,5-diamine and the study of their polarizrization properties

Study of the Ribavirin drug adsorption on the surfaces of carbon nanotube and graphene nanosheet using density functional theory calculations

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