Yahyaei Hooriye, Shahab Siyamak, Sheikhi Masoome, Filippovich Liudmila, Almodarresiyeh Hora A, Kumar Rakesh, Dikusar Evgenij, Borzehandani Mostafa Yousefzadeh, Alnajjar Radwan
Department of Chemistry, Zanjan Branch, Islamic Azad University, Zanjan, Iran.
International Sakharov Environmental University, Department of Biochemistry and Biophysics, 23 Dolgobrodskaya Str., 220009 Minsk, Belarus; Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus,13 Surganov Str., Minsk 220072, Belarus; Institute of Chemistry of New Materials, National Academy of Sciences of Belarus, 36 Skarina Str., Minsk 220141, Belarus.
Spectrochim Acta A Mol Biomol Spectrosc. 2018 Mar 5;192:343-360. doi: 10.1016/j.saa.2017.11.029. Epub 2017 Nov 13.
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 PBE1PBE/6-31+G level of the theory. In addition, the electronic spectra of these compounds in solvent DMF were carried out using the TDPBE1PBE, 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.
在本工作中,使用密度泛函理论(DFT)在溶剂二甲基甲酰胺(DMF)中对三种新合成的偶氮甲碱染料的分子结构进行了量子理论计算。使用PBE1PBE/6-31+G理论水平对偶氮甲碱染料的几何结构进行了优化。此外,使用TDPBE1PBE、TDPBEPBE、TDB3LYP方法以及6-31G、6-31+G、6-31+G*、6-31++G*基组对这些化合物在溶剂DMF中的电子光谱进行了研究。经过量子化学计算后,合成了三种用于光电应用的新型偶氮甲碱染料。基于聚乙烯醇(PVA)和新合成的偶氮甲碱染料,开发了用于光谱紫外/可见区域的偏振膜。对偏振PVA膜的主要光学参数(透过率和偏振效率)进行了测量和讨论。研究了PVA膜的电导率和热导率的各向异性。