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Rotational barrier in phosphatriafulvene: An MCSCF study

✍ Scribed by Wolfgang W. Schoeller; Jörg Strutwolf; Wilfried Haug; Thilo Busch

Book ID
102306568
Publisher
John Wiley and Sons
Year
1993
Tongue
English
Weight
461 KB
Volume
14
Category
Article
ISSN
0192-8651

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✦ Synopsis

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.

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