An Ab Initio Study of the Rotational Potential Energy Surface of Cis-Transoidal Polyacetylene
作者:
J.A. Darsey,
J.F. Kuehler,
N.R. Kestner,
B.K. Rao,
期刊:
Journal of Macromolecular Science: Part A - Chemistry
(Taylor Available online 1988)
卷期:
Volume 25,
issue 2
页码: 159-169
ISSN:0022-233X
年代: 1988
DOI:10.1080/00222338808051960
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Abinitioself-consistent field molecular orbital calculations have been performed to obtain the intramolecular rotational potential energy surface forcis-transoidalpolyacetylene with simultaneous rotations about two successive single bonds. The results indicate the possibility of existence of a “superhelix” instead of a tight 2*3/1 helix. Using the energy surface obtained, Monte Carlo calculations have been done to obtain the probabilities of the existence of various conformations of this polymer.
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