Search results for: Liudmila Filippovich

Items from 1 to 12 out of 12 results

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Spectroscopic Studies (Geometry Optimization, E → Z Isomerization, UV/Vis, Excited States, FT-IR, HOMO-LUMO, FMO, MEP, NBO, Polarization) and Anisotropy of Thermal and Electrical Conductivity of New Azomethine Dyes in Stretched Polymer Matrix

Siyamak Shahab, Masoome Sheikhi, Liudmila Filippovich, Mehrnoosh Khaleghian, more

Silicon > 2018 > 10 > 5 > 2361-2385

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...

article

Design of geometry, synthesis, spectroscopic (FT-IR, UV/Vis, excited state, polarization) and anisotropy (thermal conductivity and electrical) properties of new synthesized derivatives of (E,E)-azomethines in colored stretched poly (vinyl alcohol) matrix

Siyamak Shahab, Masoome Sheikhi, Liudmila Filippovich, Evgenij Dikusar, more

Journal of Molecular Structure > 2018 > 1157 > C > 536-550

In the present work, the molecular structures of two new azomethine dyes:Imagehave 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...

article

Anisotropy (optical, electrical and thermal conductivity) in thin polarizing films for UV/Vis regions of spectrum: Experimental and theoretical investigations

Hooriye Yahyaei, Siyamak Shahab, Masoome Sheikhi, Liudmila Filippovich, more

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2018 > 192 > C > 343-360

In the present work, the quantum theoretical calculations of the molecular structures of the three newly synthesized azomethine dyes:Image 1have been predicted using Density Functional Theory (DFT) in solvent dimethylformamide (DMF). The geometries of the azomethine dyes were optimized using the PBE1PBE/6-31+G level of the theory. In addition, the electronic spectra of these compounds in solvent DMF...

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New derivatives of (E,E)-azomethines: Design, quantum chemical modeling, spectroscopic (FT-IR, UV/Vis, polarization) studies, synthesis and their applications: Experimental and theoretical investigations

Masoome Sheikhi, Siyamak Shahab, Liudmila Filippovich, Hooriye Yahyaei, more

Journal of Molecular Structure > 2018 > 1152 > C > 368-385

In present work, Polarization, Excited States, FT-IR, ¹H, ¹³C 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...

article

Synthesis, geometry optimization, spectroscopic investigations (UV/Vis, excited states, FT-IR) and application of new azomethine dyes

Siyamak Shahab, Masoome Sheikhi, Liudmila Filippovich, Rakesh Kumar, more

Journal of Molecular Structure > 2017 > 1148 > C > 134-149

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...

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Interaction between new synthesized derivative of (E,E)-azomethines and BN(6,6-7) nanotube for medical applications: Geometry optimization, molecular structure, spectroscopic (NMR, UV/Vis, excited state), FMO, MEP and HOMO-LUMO investigations

Masoome Sheikhi, Siyamak Shahab, Liudmila Filippovich, Mehrnoosh Khaleghian, more

Journal of Molecular Structure > 2017 > 1146 > C > 881-888

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...

article

Polarization, excited states, trans-cis properties and anisotropy of thermal and electrical conductivity of the 4-(phenyldiazenyl)aniline in PVA matrix

Siyamak Shahab, Liudmila Filippovich, Masoome Sheikhi, Rakesh Kumar, more

Journal of Molecular Structure > 2017 > 1141 > C > 703-709

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...

article

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

Siyamak Shahab, Masoome Sheikhi, Liudmila Filippovich, Dikusar Evgenij Anatol’evich, more

Journal of Molecular Structure > 2017 > 1137 > C > 335-348

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...

article

Photochromic properties of the N-Salicylideneaniline in Polyvinyl Butyral matrix: Experimental and theoretical investigations

Siyamak Shahab, Liudmila Filippovich, M. Aharodnikova, Hora A. Almodarresiyeh, more

Journal of Molecular Structure > 2017 > 1134 > C > 530-537

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 (SA₁ and SA₂) in dimethylformamide...

article

Geometry optimization and excited state properties of the new symmetric (E)-Stilbene derivative for application in thermostable polarizing PVA-films: A combined experimental and DFT approach

Siyamak Shahab, Hora Alhosseini Almodarresiyeh, Liudmila Filippovich, Fatemeh Haji Hajikolaee, more

Journal of Molecular Structure > 2016 > 1119 > C > 423-430

In the present work, quantum–chemical calculations used for the structural analysis of the new symmetric (E)-Stilbene derivative: (Potassium 2,2′-((ethane-1,2-diylbis(4,1-phenylene))bis(azanediyl))diacetate) (P) (Trans isomer) using DFT/B3LYP/LanL2MB level of theory. The FT-IR and ¹H NMR spectra of the compound P are presented. The electronic absorption spectrum of the P in aqueous medium was calculated...

article

Molecular structure and UV–Vis spectral analysis of new synthesized azo dyes for application in polarizing films

Siyamak Shahab, Fatemeh Haji Hajikolaee, Liudmila Filippovich, Mahdieh Darroudi, more

Dyes and Pigments > 2016 > 129 > C > 9-17

In the present work, the molecular structures of three new azo dyes: sodium-2-hydroxy-5-((4-sulfonatophenyl)diazenyl)benzoate (A), sodium 5-((4-acetamidophenyl)diazenyl)-2-hydroxybenzoate (B) and 6-amino-4-hydroxy-3-((E)-4-((E)-phenyldiazenyl) phenyl)diazenyl)naphthalene-2-sulfonic acid (C) have been predicted and studied using Density Functional Theory (DFT) in dimethylformamide (DMF). The geometries...

article

Photochromic properties of the molecule Azure A chloride in polyvinyl alcohol matrix

Siyamak Shahab, Liudmila Filippovich, Rakesh Kumar, Mahdieh Darroudi, more

Journal of Molecular Structure > 2015 > 1101 > C > 109-115

In the present work, isomerization, photophysical properties and heat conductivity of the substance Azure A chloride (AZAC): 3-amino-7-(dimethlamino)phenothiazin-5-ium chloride under the action of UV radiation in the presence of polyvinyl alcohol (PVA) matrix was studied using the Hartree-Fock (HF) and Density Functional Theory (DFT) methods. The electronic absorption spectra of AZAC in dimethylformamide...

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