Hydrogen Abstraction Reactions from Phenolic Compounds by Peroxyl Radicals: Multireference Character and Density Functional Theory Rate Constants

2015 ◽  
Vol 120 (27) ◽  
pp. 4634-4642 ◽  
Author(s):  
Annia Galano ◽  
Leonardo Muñoz-Rugeles ◽  
Juan Raul Alvarez-Idaboy ◽  
Junwei Lucas Bao ◽  
Donald G. Truhlar
Keyword(s):  
Density Functional Theory ◽  
Phenolic Compounds ◽  
Rate Constants ◽  
Density Functional ◽  
Hydrogen Abstraction ◽  
Peroxyl Radicals ◽  
Functional Theory

Reactions of Atomic Hydrogen with the Hydroxide- and Amine-Functionalized Si(100)-2×1 Surfaces: Accurate Modeling of Hydrogen Abstraction Reactions Using Density Functional Theory

2014 ◽  
Vol 118 (16) ◽  
pp. 8379-8386 ◽  
Author(s):  
Glen Allen Ferguson ◽  
Raghunath O. Ramabhadran ◽  
Christopher Trong-Linh Than ◽  
Ranjani Krishnan Paradise ◽  
Krishnan Raghavachari
Keyword(s):  
Density Functional Theory ◽  
Atomic Hydrogen ◽  
Density Functional ◽  
Hydrogen Abstraction ◽  
Functional Theory ◽  
Amine Functionalized

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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