CHIN-HUNG LAI2026-10-162026-10-162015-02-16Pure ID: 15160815Pure UUID: 8618f798-c22f-4073-aa9e-41b52b9abe2e10.1071/CH14555https://www.scopus.com/pages/publications/84953888889https://scholars.csmu.edu.tw/handle/123456789/30141In 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.7enjournal article