Scf-Mo Studies of the Rotational Potential Energy Surface oftrans-cisoidalPolyacetylene
作者:
J.A. Darsey,
J.F. Kuehler,
B.K. Rao,
期刊:
Journal of Macromolecular Science: Part A - Chemistry
(Taylor Available online 1990)
卷期:
Volume 27,
issue 3
页码: 339-345
ISSN:0022-233X
年代: 1990
DOI:10.1080/00222339009349557
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Molecular Hartree-Fock calculations have been performed ontrans-cisoidalpolyacetylene to study the effect of simultaneous rotation about two successive single bonds on the energy of this polymer. A potential energy surface mapped out for this molecule shows that theall-transconformation corresponding to the simultaneous rotations of all single bonds by 180° is the lowest energy state for this polymer.
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