Density Functional Theory Studies of Interactions of Ruthenium–Arene Complexes with Base Pair Steps

2011 ◽  
Vol 115 (41) ◽  
pp. 11293-11302 ◽  
Author(s):  
Shaun T. Mutter ◽  
James A. Platts
Keyword(s):  
Density Functional Theory ◽  
Base Pair ◽  
Density Functional ◽  
Arene Complexes ◽  
Functional Theory ◽  
Ruthenium Arene

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.

Twist-dependent stacking energy of base-pair steps in B-DNA geometry: A density functional theory approach

2008 ◽  
Vol 108 (6) ◽  
pp. 1173-1180 ◽  
Author(s):  
Sudipta Samanta ◽  
Mukul Kabir ◽  
Biplab Sanyal ◽  
Dhananjay Bhattacharyya
Keyword(s):  
Density Functional Theory ◽  
Base Pair ◽  
Density Functional ◽  
Theory Approach ◽  
Functional Theory ◽  
Dna Geometry
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