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.
| Identifer | oai:union.ndltd.org:ETSU/oai:dc.etsu.edu:etsu-works-14557 |
| Date | 01 January 1996 |
| Creators | Ball, Bryan, Zhou, Xuefeng, Liu, Ruifeng |
| Publisher | Digital Commons @ East Tennessee State University |
| Source Sets | East Tennessee State University |
| Detected Language | English |
| Type | text |
| Source | ETSU Faculty Works |
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