ROTATIONAL BARRIER IN PHOSPHATRIAFULVENE - AN MCSCF STUDY

被引：20

作者：

SCHOELLER, WW

STRUTWOLF, J

HAUG, W

BUSCH, T

机构：

[1] Fakultät Für Chemie, Universität Bielefeld, Bielefeld

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1993年 / 14卷 / 01期

关键词：

D O I：

10.1002/jcc.540140103

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：3 / 7

页数：5

共 26 条

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