METHYL SUBSTITUTION IN CARBENES - A THEORETICAL PREDICTION OF THE SINGLET-TRIPLET ENERGY SEPARATION OF DIMETHYLCARBENE

被引：52

作者：

MATZINGER, S

FULSCHER, MP

机构：

[1] CHEM CTR LUND,DEPT THEORET CHEM,S-22100 LUND,SWEDEN

[2] UNIV FRIBOURG,INST PHYS CHEM,CH-1700 FRIBOURG,SWITZERLAND

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 27期

关键词：

D O I：

10.1021/j100027a012

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：

Ab initio calculations on the singlet-triplet energy separation of dimetylcarbene are reported. Correlation methods based on a single determinant reference function as well as the multiconfigurational approach are used in combination with various basis sets. Our best calculation predicts, inaccord with recent experiments, a singlet-triplet splitting of 1.64 kcal/mol in favor of the singlet state of dimethylcarbene.

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页码：10747 / 10751

页数：5

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