Intrinsic Carbon−Carbon Bond Reactivity at the Manganese Center of Oxalate Decarboxylase from Density Functional Theory

2005 ◽  
Vol 1 (5) ◽  
pp. 994-1007 ◽  
Author(s):  
Christopher H. Chang ◽  
Nigel G. J. Richards
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Oxalate Decarboxylase ◽  
Functional Theory ◽  
Carbon Bond ◽  
Carbon Carbon Bond

scholarly journals The Synergetic and Multifaceted Nature of Carbon-Carbon Rotation Reveals the Origin of Stability for Bulky Alkane Dimers

2022 ◽  
Author(s):  
Shubin Liu ◽  
Xinjie Wan ◽  
Xin He ◽  
Meng Li ◽  
Bin Wang ◽  
...  
Keyword(s):  
Density Functional ◽  
Dominant Factor ◽  
Dispersion Force ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
Carbon Bond ◽  
Information Theoretic ◽  
Carbon Carbon Bond ◽  
Alkyl Groups ◽  
The Stability

Designing compounds with as long carbon-carbon bond distances as possible to challenge conventional chemical wisdom is of current interest in the literature. These compounds with exceedingly long bond lengths are commonly believed to be stabilized by dispersion interactions. In this work, we build nine dimeric models with varying sizes of alkyl groups, let the carbon-carbon bond flexibly rotate, and then analyze rotation barriers with energy decomposition and information-theoretic approaches in density functional theory. Our results show that these rotations lead to extraordinarily elongated carbon-carbon bond distances and rotation barriers are synergetic and multifaceted in nature. The dominant factor contributing to the stability of the dimers with bulky alkane groups is not the dispersion force but the electrostatic interaction with steric and exchange-correlation effects playing minor yet indispensable roles.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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