Rotational barrier in phosphatriafulvene: An MCSCF study
作者:
Wolfgang W. Schoeller,
Jörg Strutwolf,
Wilfried Haug,
Thilo Busch,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1993)
卷期:
Volume 14,
issue 1
页码: 3-7
ISSN:0192-8651
年代: 1993
DOI:10.1002/jcc.540140103
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractAs probed byab initiocalculations at SCF and MCSCF levels, the rotational barrier of the PC double bond in the title compound is similar in magnitude to the corresponding one in methylenephosphane. The transition state for rotation is dipolaric in nature. On this basis, a combination of electron releasing and electron accepting substituents reduces the magnitude of the rotational barrier in phosphatriafulvene. It is supported by experimental investigations. © 1993 John Wiley&Sons, Inc
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