Issue 13, 1978

Structure of infinite polyenes: Ab initio quantum chemical study

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.

Article information

Article type
Paper

J. Chem. Soc., Chem. Commun., 1978, 575-576

Structure of infinite polyenes: Ab initio quantum chemical study

M. Kertész, J. Koller and A. Ažman, J. Chem. Soc., Chem. Commun., 1978, 575 DOI: 10.1039/C39780000575

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