An ab initio M. O. study of 7-silanorbornadiene and 7,7-dimethyl-7-silanorbornadiene; examples of norbornadienes in which the ? orbitals interact largely through-bonds rather than through-space
- 1 January 1988
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 22,p. 1508-1510
- https://doi.org/10.1039/c39880001508
Abstract
It has been found that the π M.O.s of the fully optimized title molecules (HF/3-21G, C2v symmetry constraint) follow an inverted sequence [i.e. the π+(a1) level lies above the π–(b1) level]; a Natural Bond Orbital (N.B.O.) analysis reveals the origin of this inverted sequence.Keywords
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