ABINITIO STUDY OF FE+-BENZYNE

被引：12

作者：

BAUSCHLICHER, CW

机构：

[1] NASA Ames Research Center, Moffett Field

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 15期

关键词：

D O I：

10.1021/j100117a013

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The interaction of Fe+ with benzyne is studied using the self-consistent-field (SCF), complete active space SCF, and modified-coupled-pair functional levels of theory. The most stable structure is planar, where the Fe+ has inserted into the in-plane pi bond, although the C-C bond distance suggests that some in-plane pi bonding remains. This system is compared with Sc+ bonding to benzyne and other ligands.

引用

页码：3709 / 3711

页数：3

共 26 条

[11]

Hehre W.J., 1986, AB INITIO MOL ORBITA

[12] GAS-PHASE PHOTODISSOCIATION OF ORGANOMETALLIC IONS - BOND-ENERGY AND STRUCTURE DETERMINATIONS [J].