| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1233621 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2009 | 8 Pages |
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(H2O)2]n. 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(H2O)2]n. The results from natural bond orbitals (NBO) analyses for indole-2-carboxylic acid (I2CAH) and 5-MeOI2CAH are discussed.
