Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-aminobenzotrifluoride

Autor: C. Meganathan, B. Dominic Joshua, N. Sundaraganesan, S. Illakiamani
Rok vydání: 2007
Předmět:
Zdroj: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 67:214-224
ISSN: 1386-1425
DOI: 10.1016/j.saa.2006.07.004
Popis: In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of 3-aminobenzotrifluoride. The FT-Raman and Fourier transform infrared spectra of 3-aminobenzotrifluoride (3ABTF) were recorded in the liquid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, depolarization ratios, reduced masses were calculated by HF and density functional B3LYP method with the 6-31G(d,p) and 6-311G(d,p) basis sets. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The thermodynamic functions of the title compound were also performed at HF/6-31G(d,p)/6-311G(d,p) and B3LYP/6-31G(d,p)/6-311G(d,p) levels of theory. A detailed interpretations of the infrared and Raman spectra of 3ABTF is reported. The theoretical spectrograms for FT-IR spectra of the title molecule have been constructed.
Databáze: OpenAIRE