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

被引：4
|
作者：
Billes, Ferenc [1 ,2 ]
Szabo, Andras [3 ]
Studenyak, Yaroslav [4 ]
机构：
[1] Budapest Univ Technol & Econ, Dept Phys Chem & Mat Sci, H-1521 Budapest, Hungary
[2] Vienna Univ Technol, Inst Chem Technol & Analyt, A-1060 Vienna, Austria
[3] Budapest Univ Technol & Econ, Dept Organ Chem & Technol, H-1521 Budapest, Hungary
[4] Uzhgorod Natl Univ, Dept Analyt Chem, UA-88000 Uzhgorod, Ukraine
来源：
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2011年 / 78卷 / 03期
基金：
匈牙利科学研究基金会;
关键词：
Styryl dye; Vibrational spectra; Quantum chemistry; Normal coordinate analysis; Spectrum simulation; Solvent effect; ETHER STYRYL DYES; SPECTROPHOTOMETRIC DETERMINATION; RAMAN-SPECTRA; COMPLEXES; REAGENT; ENERGY;
D O I：
10.1016/j.saa.2010.12.007
中图分类号：
O433 [光谱学];
学科分类号：
0703 ; 070302 ;
摘要：
A new styryl dye were prepared, 2-[2-(4-dipropylamino-phenyl)-vinyl]-1,3,3-trimethy1-3H-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. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：967 / 980
页数：14
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