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Ab initio study on the stability of diaminocarbenes

โœ Scribed by Christoph Heinemann; Walter Thiel

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
470 KB
Volume
217
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Ab initio calculations at the SCF and correlated levels with triple-zeta doubly polarized basis sets are reported for several diaminocarbenes. Imidazol-2-ylidene, the prototype of the recently isolated stable carbenes, has a significantly higher singlettriplet splitting than the saturated analogue imidazolin-2-ylidene, which is the origin of its greater thermodynamic stability towards dimerization. The investigated diaminocarbenes have barriers to 1,2-hydrogen shifts of more than 45 kcal/mol and are therefore kinetically stable in this respect.

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