科研之友
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摘要
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.
- 出版日期2015
