engleski

Vibrational Analysis of Benzaldehyde: Raman Spectra and DFT Calculations

An accurate prediction of vibrational spectra present one of the most demanding tests for potential energy surface, which is also a test for the electronic structure method of the calculation. In this study, two electron correlation functionals, namely B3LYP and B3PW91, were tested by performing calculations of vibrational wavenumbers and vibrational dynamics for benzaldehyde (BA). Two basis sets, i.e. 6-31G* and 6-311+G**, were used. Benzaldehyde is a proper molecule for this kind of testing due to its size and availability of experimental data. Small number of atoms allows one to perform a fast and reliable calculation which than can be compared with the experimental results. Influence of chosen functionals and quality of basis sets on the obtained results will be presented and discussed. Vibrational patterns of some characteristic modes including Raman intensities will be compared with experimental results.

benzaldehyde; Raman spectra; DFT

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