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Ab initio study on the stability of diaminocarbenes

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Citation

Heinemann, C., & Thiel, W. (1994). Ab initio study on the stability of diaminocarbenes. Chemical Physics Letters, 217(1-2), 11-16. doi:10.1016/0009-2614(93)E1360-S.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0028-1209-7
Abstract
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 singlet—triplet 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.