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NCUEIR > College of Science > Department of Chemistry > Periodical Articles > Item 987654321/10059

Please use this identifier to cite or link to this item: http://ir.ncue.edu.tw/ir/handle/987654321/10059

Title:	A Computational Study on the Stability of Diaminocarbenes
Authors:	Cheng, M. J.;Hu, Ching-Han
Contributors:	化學系
Date:	2000-05
Issue Date:	2012-05-03T06:16:57Z
Publisher:	Elsevier
Abstract:	The 1,2-H shift, 1,2-Me shift, and dimerization reactions of several diaminocarbenes have been studied using density functional theory and ab initio methods. It was observed that the activation energies (Ea) for the dimerization of diaminocarbenes are much smaller than those of 1,2-H shift, 1,2-Me shift and insertion. Dimerization is thus the most likely course of reaction for diaminocarbenes. The activation energies for the dimerization of diaminocarbenes which exhibit 6π-electron delocalization are larger than those of the non-aromatic ones. For cyclic diaminocarbenes there is a proportional relation between Ea and the singlet–triplet gap (ΔES–T), i.e., Ea of dimerization is larger as ΔES–T increases.
Relation:	Chemical Physics Letters, 322(1-2): 83-90
Appears in Collections:	[Department of Chemistry] Periodical Articles

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