scholarly journals Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type Independence

2019 ◽  
Vol 59 (11) ◽  
pp. 4764-4777 ◽  
Author(s):  
Wanlei Wei ◽  
Candide Champion ◽  
Zhaomin Liu ◽  
Stephen J. Barigye ◽  
Paul Labute ◽  
...  
Keyword(s):  
Molecular Mechanics ◽  
Aromatic Rings ◽  
Energy Barriers ◽  
Atom Type ◽  
Torsional Energy

Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers

2020 ◽  
Vol 60 (7) ◽  
pp. 3534-3545
Author(s):  
Wanlei Wei ◽  
Candide Champion ◽  
Stephen J. Barigye ◽  
Zhaomin Liu ◽  
Paul Labute ◽  
...  
Keyword(s):  
Energy Barriers ◽  
Extended Hückel ◽  
Torsional Energy

On the out-of-plane deformation of aromatic rings, and its representation by molecular mechanics

1987 ◽  
Vol 8 (7) ◽  
pp. 1051-1056 ◽  
Author(s):  
Tommy Liljefors ◽  
Julia C. Tai ◽  
Shusen Li ◽  
Norman L. Allinger
Keyword(s):  
Molecular Mechanics ◽  
Plane Deformation ◽  
Aromatic Rings ◽  
Out Of Plane

Torsional Energy Barriers in Dimethyl Ether and Perfluoro-Dimethyl Ether: Electronic Structure Contributions

2011 ◽  
Vol 44 (2) ◽  
pp. 177-185 ◽  
Author(s):  
Paul M. Jones ◽  
Huan Tang ◽  
Xiaoping Yan ◽  
Michael Stirniman ◽  
Lei Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Dimethyl Ether ◽  
Energy Barriers ◽  
Torsional Energy

scholarly journals A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl

2018 ◽  
Vol 138 (1) ◽  
Author(s):  
Paul L. A. Popelier ◽  
Peter I. Maxwell ◽  
Joseph C. R. Thacker ◽  
Ibon Alkorta
Keyword(s):  
Relative Energy ◽  
Energy Barriers ◽  
Torsional Energy ◽  
Energy Gradient
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