Hydrogen Bond and Proton Transport in Acid–Base Complexes and Amphoteric Molecules by Density Functional Theory Calculations and 1H and 31P Nuclear Magnetic Resonance Spectroscopy

2013 ◽  
Vol 117 (50) ◽  
pp. 16345-16355 ◽  
Author(s):  
Liqing Xie ◽  
Huiting Liu ◽  
Shuaiyuan Han ◽  
Baohua Yue ◽  
Liuming Yan
Keyword(s):  
Density Functional Theory ◽  
Nuclear Magnetic Resonance ◽  
Hydrogen Bond ◽  
Proton Transport ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Resonance Spectroscopy ◽  
Acid Base ◽  
Functional Theory ◽  
Amphoteric Molecules

A Comparison of the Lewis Basicity of Diamidocarbenes and Diaminocarbenes

2015 ◽  
Vol 68 (7) ◽  
pp. 1084 ◽  
Author(s):  
Chin-Hung Lai
Keyword(s):  
Density Functional Theory ◽  
Lewis Acid ◽  
Base Pair ◽  
Bond Energy ◽  
Density Functional ◽  
Hydrogen Abstraction ◽  
Density Functional Theory Calculations ◽  
Acid Base ◽  
Functional Theory ◽  
The Density Functional Theory

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.

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