The influence of the continuum environment on molecular complexes formed by liquid crystals

2016 Young Researchers in Vacuum Micro/Nano Electronics (VMNE-YR) Pub Date : 2016-10-01 DOI:10.1109/VMNEYR.2016.7880399

T. Andreeva, M. Bedrina

引用次数: 0

Abstract

DFT B3LYP/6-31G method and polarizable continuum model (PCM) were used for the study of dimers and trimers 4-cyano-4′-n-pentylbiphenyl molecule (CB5) in various solvents. It was shown that there are changes of structure and vibrational spectra of molecules CB5.

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连续介质环境对液晶分子络合物形成的影响

采用DFT B3LYP/6-31G方法和极化连续体模型(PCM)研究了二聚体和三聚体4-氰-4′-n-戊基联苯分子(CB5)在不同溶剂中的反应。结果表明，CB5分子的结构和振动谱发生了变化。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

2016 Young Researchers in Vacuum Micro/Nano Electronics (VMNE-YR)

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