连续介质环境对液晶分子络合物形成的影响

T. Andreeva, M. Bedrina
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引用次数: 0

摘要

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