2-[2-(4-二丙氨基苯基)乙烯基]-1,3,3-三甲基-3H-吲哚翁氯化物的振动光谱研究。

Vibrational spectroscopic study on 2-[2-(4-dipropylamino-phenyl)-vinyl]-1,3,3-trimethyl-3H-indolium chloride.

机构信息

Department of Physical Chemistry and Material Science, Budapest University of Technology and Economics, Budapest, Hungary.

出版信息

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Mar;78(3):967-80. doi: 10.1016/j.saa.2010.12.007. Epub 2010 Dec 29.

DOI:10.1016/j.saa.2010.12.007

PMID:21251872

Abstract

A new styryl dye were prepared, 2-[2-(4-dipropylamino-phenyl)-vinyl]-1,3,3-trimethyl-3H-indolium chloride (DPPTVI) chloride. Its infrared and Raman were measured. Quantum chemical calculations were computed for both the isolated and the solute cation. Optimized geometry, atomic net charges were calculated. The calculated vibrational frequencies were scaled to the experimental ones. Only 12 scale factors were used for the scaling of 174 vibrational modes. Based on these results, normal coordinate analysis were carried out for both the isolated and the solute cations. Infrared and Raman spectra were simulated. The results for the isolated and the solute cations were compared.

摘要

合成了一种新的苯乙烯染料，2-[2-(4-二丙基氨基苯基)-乙烯基]-1,3,3-三甲基-3H-吲哚氯化物（DPPTVI）。测量了其红外和拉曼光谱。对孤立和溶质阳离子进行了量子化学计算。计算了优化的几何形状和原子净电荷。对 174 个振动模式进行了缩放，仅使用了 12 个比例因子。基于这些结果，对孤立和溶质阳离子进行了正则坐标分析。模拟了红外和拉曼光谱。比较了孤立和溶质阳离子的结果。

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