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
Autor: | Mostafa Yousefzadeh Borzehandani, Hooriye Yahyaei, Liudmila Filippovich, Siyamak Shahab, Mehrnoosh Khaleghian, Masoome Sheikhi, E. A. Dikusar |
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Rok vydání: | 2018 |
Předmět: |
Materials science
010405 organic chemistry 010402 general chemistry 01 natural sciences E-Z notation 0104 chemical sciences Electronic Optical and Magnetic Materials chemistry.chemical_compound Ultraviolet visible spectroscopy chemistry Excited state Physical chemistry Dimethylformamide Density functional theory HOMO/LUMO Isomerization Natural bond orbital |
Zdroj: | Silicon. 10:2361-2385 |
ISSN: | 1876-9918 1876-990X |
Popis: | 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. |
Databáze: | OpenAIRE |
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