Density functional theory BLYP and ab initio HF calculations have been carried out to investigate the structures and vibrational spectra of dicyanobenzenes. The calculated results are in good agreement with reliable experimental data and indicate that the benzene rings of all three isomers are only slightly distorted by the two cyano groups. Vibrational frequencies calculated by BLYP/6-31G* force fields agree very well with experimental results, with a mean deviation of about 14 cm-1 for non-CH stretching modes. On the basis of agreement between the calculated and observed results, assignments of the fundamental vibrational modes were examined and some reassignments were proposed. This study demonstrates that the density functional theory BLYP calculation is a powerful approach to understanding the vibrational spectra of organic compounds.
| Identifer | oai:union.ndltd.org:ETSU/oai:dc.etsu.edu:etsu-works-15081 |
| Date | 01 January 1997 |
| Creators | Higgins, James, 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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