FT-IR, FT-Raman spectra and ab initio HF, DFT vibrational analysis of p-chlorobenzoic acid
| Autor: | N. Sundaraganesan, C. Meganathan, B. Dominic Joshua, B. Anand |
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| Rok vydání: | 2008 |
| Předmět: |
Infrared
Chemistry Relaxation (NMR) Molecular Conformation Ab initio Analytical chemistry Spectrum Analysis Raman Vibration Atomic and Molecular Physics and Optics Spectral line Analytical Chemistry Chlorobenzoates symbols.namesake Fourier transform Models Chemical Spectroscopy Fourier Transform Infrared Potential energy surface symbols Fourier transform infrared spectroscopy Instrumentation Spectroscopy Basis set |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 69:871-879 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/j.saa.2007.05.051 |
| Popis: | The infrared, the Fourier transform infrared and Fourier transform Raman spectra of p-chlorobenzoic acid (p-CBA) has been recorded in the region 4000–600 cm−1, 4000–400 cm−1 and 4000–100 cm−1, respectively. The optimized geometry, frequency and intensity of the vibrational bands of p-CBA were obtained by the ab initio HF and DFT (B3LYP) methods with complete relaxation in the potential energy surface using 6-311+G(d,p) basis set. The harmonic-vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR and FT-Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed bar type spectrograms. |
| Databáze: | OpenAIRE |
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