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Potentials of mean force for the exo and endo solvolysis of 2-norbornyl chloride in water and DMSO: A constrained molecular dynamics study

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Title Potentials of mean force for the exo and endo solvolysis of 2-norbornyl chloride in water and DMSO: A constrained molecular dynamics study
 
Creator TIWARI, SC
HAJARI, T
SHARMA, A
TEMBE, BL
 
Subject Potentials of mean force (PMF)
constrained molecular dynamics
endo and exo 2-norbornyl
chloride dissociation
CLASSICAL NORBORNYL CATION
TRANSITION-STATES
MP2 ENERGY
DERIVATIVES
DENSITY
IONS
DIFFERENCE
CARBONIUM
GRADIENT
EXCHANGE
 
Description Constrained molecular dynamics is used to calculate the potentials of mean force for the exo and endo dissociation of 2-norbornyl chlorides in two solvents, namely water and dimethyl sulphoxide (DMSO). The gas phase potential energy curves for the 2-norbornyl chlorides are computed by ab initio methods and these curves are fitted into a 12-6-1 potential for use in classical molecular dynamics simulations. The gas phase potential energy curves indicate a greater barrier for the dissociation of the endo 2-norbornyl chloride (than the exo). The potentials of mean force (PMF) in DMSO and water indicate the locations and the magnitudes of the activation barriers in these solutions and are sensitive functions of the fitted gas phase potentials.
 
Publisher INDIAN ACAD SCIENCES
 
Date 2014-10-14T13:25:09Z
2014-10-14T13:25:09Z
2012
 
Type Article
 
Identifier JOURNAL OF CHEMICAL SCIENCES, 124(1)327-332
http://dspace.library.iitb.ac.in/jspui/handle/100/14513
 
Language en