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Accurate heats of formation of the 'Arduengo-type' carbene and various adducts including H2 from ab initio molecular orbital theory

Authors :
Dixon, David A.
Arduengo, Anthony J., III
Source :
Journal of Physical Chemistry A. Feb 9, 2006, Vol. 110 Issue 5, p1968, 7 p.
Publication Year :
2006

Abstract

High levels of ab initio electronic structure theory were used for calculating the heats of formation of saturated and unsaturated diaminocarbenes. 56.4 kcal/mol was the value of heat of formation for the unsaturated triplet carbene.

Details

Language :
English
ISSN :
10895639
Volume :
110
Issue :
5
Database :
Gale General OneFile
Journal :
Journal of Physical Chemistry A
Publication Type :
Academic Journal
Accession number :
edsgcl.146236243