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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