scholarly journals Quantum Mechanical Study on the π-π Stacking Interaction and Change in Conformation of Phenolic Systems with Different Intermolecular Rotations

2018 ◽  
Vol 06 (04) ◽  
pp. 71-86
Author(s):  
Ibrahim Ali ◽  
Shruti Sharma ◽  
Bipul Bezbaruah
Keyword(s):  
Quantum Mechanical ◽  
Stacking Interaction ◽  
Π Stacking ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Π Stacking Interaction

scholarly journals The π-π Stacking Interaction of Azaborine and Some of its Derivatives: A Quantum Mechanical Study

2020 ◽  
Vol 32 (5) ◽  
pp. 1212-1220
Author(s):  
Mahasweta Choudhury ◽  
Shruti Sharma ◽  
Benzir Ahmed ◽  
Bipul Bezbaruah
Keyword(s):  
Quantum Mechanical ◽  
Interaction Energies ◽  
Stacking Interaction ◽  
Mp2 Method ◽  
Π Stacking ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Π Stacking Interaction ◽  
Aromatic Systems ◽  
Derivatives Of

Derivatives of azaborine viz., diazaborines, borazine and pseudoborazine, but interestingly all of them are not purely aromatic. The sequence of aromaticity of some azaborine and its derivatives were given as azaborine > diazaborine > pesudoborazine > borazine. Also they have different ring bond distances as B-B, N-N and B-N. Due to their difference in properties of aromaticity and structure, the π-π stacking interaction was also very interesting and quite different from the normal aromatic systems. Quantum mechanical, MP2 method is quite useful for determining the π-π stacking interaction in different azaborine dimers and its derivatives for eclipsed and staggered stacked conformations. Stacked models of azaborine derivatives with intermolecular rotations also shows different interaction energies.

QUANTUM-MECHANICAL STUDY OF FRICTION IN NANOCONTACTS

2017 ◽  
Vol 8 (3) ◽  
pp. 231-241
Author(s):  
V. G. Zavodinsky ◽  
O. I. Kaminsky
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study

Scaled quantum mechanical study of 2,6-difluorophenol: a fluorine-containing weak hydrogen-bonded system

1997 ◽  
Vol 269 (5-6) ◽  
pp. 393-400 ◽  
Author(s):  
István Macsári ◽  
Vladiszlav Izvekov ◽  
Attila Kovács
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Hydrogen Bonded

Advanced Tri-Layer Carbon Matrices with π–π Stacking Interaction for Binder-Free Lithium-Ion Storage

2021 ◽  
Author(s):  
Peng Huang ◽  
Tuzhi Xiong ◽  
Shuhui Zhou ◽  
Hao Yang ◽  
Yongchao Huang ◽  
...  
Keyword(s):  
Lithium Ion ◽  
Stacking Interaction ◽  
Π Stacking ◽  
Ion Storage ◽  
Π Stacking Interaction ◽  
Binder Free

Catalytic isomerization of 1-pentene to cis-2-pentene over zeolites: A quantum mechanical study

2007 ◽  
Vol 106 (2-3) ◽  
pp. 394-398 ◽  
Author(s):  
Yu-Hua Guo ◽  
Min Pu ◽  
Hua-Feng Li ◽  
Ling-Yan Liu ◽  
Biao-Hua Chen
Keyword(s):  
Quantum Mechanical ◽  
Catalytic Isomerization ◽  
Mechanical Study ◽  
Quantum Mechanical Study

A quantum mechanical study of bioactive 3-chloro-2,5-dihydroxybenzyl alcohol through substitutions

2011 ◽  
Vol 130 (4-6) ◽  
pp. 965-979 ◽  
Author(s):  
Anoja Pushpamali Wickrama Arachchilage ◽  
Yong Wang ◽  
Feng Wang
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study
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