Structure of infinite polyenes: Ab initio quantum chemical study
- 1 January 1978
- journal article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 13,p. 575-576
- https://doi.org/10.1039/c39780000575
Abstract
Using a minimal basis Hartree–Fock crystal orbital formalism for five structurally different infinite polyene (polyacetylene) models it is concluded that, besides the all-trans configuration, other structures may be energetically equal or even more probable.Keywords
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