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Rotational barrier in phosphatriafulvene: An MCSCF study
Author(s) -
Schoeller Wolfgang W.,
Strutwolf Jörg,
Haug Wilfried,
Busch Thilo
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140103
Subject(s) - chemistry , magnitude (astronomy) , gaussian orbital , computational chemistry , ab initio , rotation (mathematics) , ab initio quantum chemistry methods , atomic physics , internal rotation , molecular physics , bond length , molecule , physics , organic chemistry , geometry , mathematics , astronomy , mechanical engineering , engineering
Abstract As probed by ab initio calculations 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.