On the geometric structure and vibrational frequencies of o-benzyne. An ab initio study including electron correlation
- 1 January 1987
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 2,p. 117-119
- https://doi.org/10.1039/p29870000117
Abstract
The geometry of o-benzyne has been fully optimized using a single-pair GVB wavefunction and a 3-21G and 6-31G* basis. The geometry obtained differed significantly from that found in the absence of electron correlation, and has cumulene-like features. A consistent assignment of the experimental vibrational spectrum is made using vibrational frequencies calculated at this predicted geometry.Keywords
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