Density Functional Theory Study of Vibrational Spectra. 8. Assignment of Fundamental Vibrational Modes of 9,10-Anthraquinone and 9,10-Anthraquinone-D₈

Creator(s)

Bryan Ball, East Tennessee State University
Xuefeng Zhou, East Tennessee State University
Ruifeng Liu, East Tennessee State University

Document Type

Article

Publication Date

1-1-1996

Description

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.

Citation Information

Ball, Bryan; Zhou, Xuefeng; and Liu, Ruifeng. 1996. Density Functional Theory Study of Vibrational Spectra. 8. Assignment of Fundamental Vibrational Modes of 9,10-Anthraquinone and 9,10-Anthraquinone-D₈. Spectrochimica Acta - Part A Molecular Spectroscopy. Vol.52(14 PART A). 1803-1814. https://doi.org/10.1016/s0584-8539(96)01769-2 ISSN: 0584-8539