Cis-trans isomerism in infinite polyacetylenes: an Ab initio study
作者： A. Karpfen , R. Höller
DOI: 10.1016/0038-1098(81)90738-9
关键词: Crystallography 、 Molecular geometry 、 Computational chemistry 、 Metal 、 Basis set 、 Polymer 、 Cis–trans isomerism 、 Bond order 、 Chemistry 、 Crystal 、 Ab initio
摘要: Abstract Ab initio crystal orbital calculations have been performed on several cis-trans isomers of infinite polyacetylenes (polyenes) using a minimal STO-3G basis set. Bond distances and bond angles optimized to obtain the equilibrium structure these polymers. The following relative order stabilities was obtained (energies are given in kcal mol -1 per C 2 H -unit most stable all-trans isomer): all-trans: 0.0, cis-transoid: 1.9, trans-cisoid : 2.1, regular trans (bond alternation solution): 5.2, 7.2, (metallic 7.3.
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