Density functional theory (DFT) calculations (using Becke's exchange in conjunction with Lee-Yang-Parr's correlation functional (BLYP) and Becke's three-parameter hybrid DFT/HF method using Lee-Yang-Parr's correlation functional (B3LYP)) have been carried out to investigate the structure, dipole moment, and vibrational spectrum of azulene. Structural parameters obtained by both BLYP/6-31G* and B3LYP/6-31G* geometry optimization are in good agreement with available experimental data and show clearly the aromatic nature (bond equalization), a property the Hartree-Fock theory fails to describe correctly. The BLYP/6-31G* and B3LYP/6-31G* dipole moments are within experimental uncertainty and are in good agreement with results obtained from the much more expensive MP2 and MR-SDCI calculations. Most of the BLYP/6-31G* vibrational frequencies are in excellent agreement with available experimental assignments. On the basis of the calculated results, assignments of some missing frequencies in the experimental studies are proposed.
| Identifer | oai:union.ndltd.org:ETSU/oai:dc.etsu.edu:etsu-works-14556 |
| Date | 01 January 1996 |
| Creators | Mole, Susan J., Zhou, Xuefeng, Wardeska, Jeffrey G., 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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