期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 192, 期 -, 页码 343-360出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2017.11.029
关键词
Polarization; Anisotropy of optical; Electrical and thermal conductivity; PVA matrix; Azomethine dye
类别
In the present work, the quantum theoretical calculations of the molecular structures of the three newly synthesized azomethine dyes: have been predicted using Density Functional Theory (DFT) in solvent dimethylformamide (DMF). The geometries of the azomethine dyes were optimized using the PBEIPBE/6-31 + G level of the theory. In addition, the electronic spectra of these compounds in solvent DMF were carried out using the TDPBEIPBE, TDPBEPBE, TDB3LYP methods with 6-31G, 6-31 + G, 6-31 + G*, 6-31 + +G* basis sets. After quantum-chemical calculations three new azomethine 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. Anisotropy of electrical and thermal conductivity of the PVA-films has been investigated. (C) 2017 Elsevier B.V. All rights reserved. [GRAPHICS]
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