Vibrational spectroscopic study on 2-[2-(4-dipropylamino-phenyl)-vinyl]-1,3,3-trimethyl-3H-indolium chloride
作者:Ferenc Billes、András Szabó、Yaroslav Studenyak
DOI:10.1016/j.saa.2010.12.007
日期:2011.3
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
制备了一种新的苯乙烯染料,即2- [2-(4-二丙基氨基-苯基)-乙烯基] -1,3,3-三甲基-3H-氯化吲哚鎓(DPPTVI)。测量其红外和拉曼光谱。对分离的阳离子和溶质阳离子都进行了量子化学计算。优化几何形状,计算出原子净电荷。计算出的振动频率与实验频率成比例。仅使用12个比例因子来缩放174个振动模式。基于这些结果,对分离出的阳离子和溶质阳离子都进行了正态坐标分析。模拟了红外和拉曼光谱。比较了分离的阳离子和溶质阳离子的结果。