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 |
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Rok vydání: | 2007 |
Předmět: |
Models
Molecular Infrared Molecular Conformation Ab initio Analytical chemistry Infrared spectroscopy Spectrum Analysis Raman Vibration Molecular physics Spectral line Analytical Chemistry symbols.namesake Spectroscopy Fourier Transform Infrared Molecule Amines Instrumentation Spectroscopy Aniline Compounds Chemistry Spectrum Analysis Fluorine Carbon Atomic and Molecular Physics and Optics symbols Density functional theory Raman spectroscopy Raman scattering Hydrogen |
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 |
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