Zero field splitting parameters of diradicals and the elusive case of tetramethyleneethane

被引：9

作者：

Prasad, BLV ^{[1
]}

Radhakrishnan, TP ^{[1
]}

机构：

[1] UNIV HYDERABAD, SCH CHEM, HYDERABAD 500046, ANDHRA PRADESH, INDIA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1996年 / 361卷

关键词：

D O I：

10.1016/0166-1280(95)04316-0

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：

We show that the semiempirical Austin Model 1/CI method provides good theoretical estimates of the zero field splitting (ZFS) parameters of organic diradicals. The elusive case of the tetramethyleneethane (TME) diradical is analyzed and it is found that the inclusion of sufficient Ct leads to a triplet ground state at some twisted geometries. The computed ZFS values of TME at these geometries are compared with experimental data.

引用

页码：175 / 180

页数：6

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