Density functional theory study of vibrational spectra. 8. Assignment of fundamental vibrational modes of 9,10-anthraquinone and 9,10-ANTHRAQUINONE-D8 (cas 10439-39-1)

Add time:07/31/2019    Source:sciencedirect.com

Density functional theory (using Becke's exchange and Lee-Yang-Parr's correlation functionals (BLYP)) and ab initio Hartree-Fock calculations were carried out in order to investigate the molecular structure and vibrational spectra of 9,10-anthraquinone and its perdeuterated analog. The calculated structural and spectral features are in good agreement with the available experimental results. Most of the BLYP/6-31G∗ non-CH(D) stretching frequencies are slightly lower than reliable experimental assignments; the mean absolute deviation is about 14 cm−1. On the basis of agreement between calculated and experimental results, assignments of the fundamental vibrational modes were examined and some reassignments were proposed. The calculated results can serve as a guide for a future experimental search for the missing fundamentals of the target molecules.

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