An atomic interaction energy approach to the reactivity of the aromatic ring toward electrophilic attack

1995 ◽  
Vol 55 (6) ◽  
pp. 485-492 ◽  
Author(s):  
Zhong-Heng Yu
Keyword(s):  
Interaction Energy ◽  
Aromatic Ring ◽  
Energy Approach ◽  
Atomic Interaction ◽  
Electrophilic Attack

scholarly journals Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions

2016 ◽  
Vol 22 (1) ◽  
Author(s):  
C. Ruben Vosmeer ◽  
Derk P. Kooi ◽  
Luigi Capoferri ◽  
Margreet M. Terpstra ◽  
Nico P. E. Vermeulen ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Energy Approach ◽  
Linear Interaction ◽  
Linear Interaction Energy ◽  
Automated Recognition

scholarly journals Towards Automated Binding Affinity Prediction Using an Iterative Linear Interaction Energy Approach

2014 ◽  
Vol 15 (1) ◽  
pp. 798-816 ◽  
Author(s):  
C. Ruben Vosmeer ◽  
René Pool ◽  
Mariël van Stee ◽  
Lovorka Perić-Hassler ◽  
Nico Vermeulen ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Binding Affinity ◽  
Energy Approach ◽  
Linear Interaction ◽  
Binding Affinity Prediction ◽  
Linear Interaction Energy ◽  
Affinity Prediction

Oxidation of hydroquinones by a (salen)ruthenium(vi) nitrido complex

2016 ◽  
Vol 52 (76) ◽  
pp. 11430-11433 ◽  
Author(s):  
Jianhui Xie ◽  
Po-Kam Lo ◽  
William W. Y. Lam ◽  
Wai-Lun Man ◽  
Li Ma ◽  
...  
Keyword(s):  
Aromatic Ring ◽  
Computational Studies ◽  
Ambient Conditions ◽  
Electrophilic Attack

In the presence of pyridine, [RuVI(N)(L)(MeOH)]+ (L = N,N′-bis(salicylidene)-o-cyclohexyldiamine dianion) readily oxidizes hydroquinone to p-benzoquinone under ambient conditions. Experimental and computational studies suggest a mechanism that involves an initial electrophilic attack at the aromatic ring of hydroquinone by the nitrido ligand.

scholarly journals Computing Cellulase Kinetics with a Two-Domain Linear Interaction Energy Approach

ACS Omega ◽  
2021 ◽  
Author(s):  
Kay S. Schaller ◽  
Jeppe Kari ◽  
Gustavo A. Molina ◽  
Kasper D. Tidemand ◽  
Kim Borch ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Energy Approach ◽  
Linear Interaction ◽  
Linear Interaction Energy ◽  
Cellulase Kinetics
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