CYCLOPENTADIENYLIDENECARBENE - A STABLE ISOMER OF ORTHO-BENZYNE

被引：25

作者：

BURTON, NA ^{[1
]}

QUELCH, GE ^{[1
]}

GALLO, MM ^{[1
]}

SCHAEFER, HF ^{[1
]}

机构：

[1] UNIV GEORGIA,CTR COMPUTAT QUANTUM CHEM,ATHENS,GA 30602

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1991年 / 113卷 / 03期

关键词：

D O I：

10.1021/ja00003a006

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

High-level ab initio quantum-mechanical studies have been performed on cyclopentadienylidenecarbene, an experimentally unknown species thought to be an important isomerization product omicron-benzyne. Results suggest that cyclopentadienylidenecarbene is a shallow minimum on the PE surface, being bound by less than 5 kcal mol-1. Harmonic vibrational frequencies have been evaluated at the self-consistent (SCF) level, together with the singlet-triplet energy difference, electron affinity, and lowest ionization energy at the configuration interaction (CI) level. The study provides the valuable detail and insight into cyclopentadienylidenecarbene necessary for its experimental detection and characterization.

引用

页码：764 / 769

页数：6

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