Morzyk-Ociepa Barbara
Institute of Chemistry and Environmental Protection, Jan Długosz University, Armii Krajowej 13/15 Ave., 42-200 Czestochowa, Poland.
Spectrochim Acta A Mol Biomol Spectrosc. 2009 Mar;72(2):236-43. doi: 10.1016/j.saa.2008.08.007. Epub 2008 Nov 5.
The complex of 5-methoxyindole-2-carboxylic acid with Zn(II) has been synthesized and characterized by the infrared and Raman spectroscopic methods. Moreover, the infrared and Raman spectra of 5-methoxyindole-2-carboxylic acid (5-MeOI2CAH) and the infrared spectrum of deuterated derivative of 5-metoxyindole-2-carboxylic acid (5-MeOI2CA-d2) are recorded in the solid phase. The theoretical wavenumbers, infrared intensities and Raman scattering activities were calculated by density functional B3LYP method with the 6-311++G(df,p) basis set for 5-MeOI2CAH and 5-MeOI2CA-d2 and with the 6-311++G(df,p)/LanL2DZ basis sets for the theoretical model of Zn(5-MeOI2CA)(2)(H(2)O)(2). The detailed vibrational assignment has been made on the basis of the calculated potential energy distribution for 5-MeOI2CAH, 5-MeOI2CA-d2 and Zn(5-MeOI2CA)(2)(H(2)O)(2). The results from natural bond orbitals (NBO) analyses for indole-2-carboxylic acid (I2CAH) and 5-MeOI2CAH are discussed.
已合成了5-甲氧基吲哚-2-羧酸与Zn(II)的配合物，并通过红外光谱和拉曼光谱方法对其进行了表征。此外，还记录了5-甲氧基吲哚-2-羧酸（5-MeOI2CAH）的红外光谱和拉曼光谱以及5-甲氧基吲哚-2-羧酸氘代衍生物（5-MeOI2CA-d2）的红外光谱。采用密度泛函B3LYP方法，以6-311++G(df,p)基组对5-MeOI2CAH和5-MeOI2CA-d2进行理论波数、红外强度和拉曼散射活性计算，以6-311++G(df,p)/LanL2DZ基组对Zn(5-MeOI2CA)(2)(H(2)O)(2)的理论模型进行计算。基于对5-MeOI2CAH、5-MeOI2CA-d2和Zn(5-MeOI2CA)(2)(H(2)O)(2)计算的势能分布进行了详细的振动归属。讨论了吲哚-2-羧酸（I2CAH）和5-MeOI2CAH的自然键轨道（NBO）分析结果。
