A Comparison of the Lewis Basicity of Diamidocarbenes and Diaminocarbenes
Chin-Hung Lai
+ Author Affiliations
- Author Affiliations
School of Medical Applied Chemistry, and the Department of Medical Education, Chung Shan Medical University, 402, Taichung, Taiwan. Email: chlai125@csmu.edu.tw
Australian Journal of Chemistry 68(7) 1084-1090 https://doi.org/10.1071/CH14555
Submitted: 11 September 2014 Accepted: 14 November 2014 Published: 16 February 2015
Abstract
In this study, density functional theory calculations, using the M06-2X functional, were performed to investigate the efficiencies of various carbenes in inducing hydrogen abstraction in BH3 through the formation of a Lewis acid–base pair with BH3. The density functional theory results indicate that diamidocarbenes are more efficient in reducing the B–H bond energy of BH3 than diaminocarbenes. Natural bond orbital and combined charge and bond energy analyses were performed to investigate the Lewis acid–base pair formed by BH3 and the title carbenes.
References
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