Density Functional Theory Study of Vibrational Spectra. 8. Assignment of Fundamental Vibrational Modes of 9,10-Anthraquinone and 9,10-Anthraquinone-D\u3csub\u3e8\u3c/sub\u3e

Density functional theory (using Becke\u27s exchange and Lee-Yang-Parr\u27s 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