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• W1990484210 abstract "Vibrational spectra and molecular structure of anhydrous caffeine have been systematically investigated by second order Moller-Plesset (MP2) perturbation theory and density functional theory (DFT) calculations. Vibrational assignments have been made and many previous ambiguous assignments in IR and Raman spectra are amended. The calculated DFT frequencies and intensities at B3LYP/6-311++G(2d,2p) level, were found to be in better agreement with the experimental values. It was found that DFT with B3LYP functional predicts harmonic vibrational wave numbers more close to experimentally observed value when it was performed on MP2 optimized geometry rather than DFT geometry. The calculated TD-DFT vertical excitation electronic energies of the valence excited states of anhydrous caffeine are found to be in consonance to the experimental absorption peaks." @default.
• W1990484210 created "2016-06-24" @default.
• W1990484210 creator A5006265001 @default.
• W1990484210 creator A5010921030 @default.
• W1990484210 date "2013-11-01" @default.
• W1990484210 modified "2023-09-25" @default.
• W1990484210 title "Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine" @default.
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• W1990484210 doi "https://doi.org/10.1016/j.saa.2013.06.005" @default.
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