scholarly journals Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path

2015 ◽  
Vol 17 (13) ◽  
pp. 8372-8381 ◽  
Author(s):  
Barry K. Carpenter ◽  
Jeremy N. Harvey ◽  
David R. Glowacki
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ring Opening ◽  
Reaction Path ◽  
Enantiomeric Excess ◽  
Reaction Coordinate ◽  
Dynamics Simulation

A fully atomistic molecular dynamics simulation predicts enhance induction of enantiomeric excess in the products of a reaction with a bifurcating reaction coordinate, when run in a chiral solvent.

Ring Opening of Methylenecyclopropane over Lanthanocene Catalyst:  A Quantum-Chemical Molecular Dynamics Simulation Study

2003 ◽  
Vol 22 (11) ◽  
pp. 2181-2183 ◽  
Author(s):  
Yi Luo ◽  
Parasuraman Selvam ◽  
Yuki Ito ◽  
Seiichi Takami ◽  
Momoji Kubo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Quantum Chemical ◽  
Ring Opening ◽  
Dynamics Simulation ◽  
Quantum Chemical Molecular Dynamics
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