Potentials of mean force for the exo and endo solvolysis of 2-norbornyl chloride in water and DMSO: A constrained molecular dynamics study
DSpace at IIT Bombay
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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
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Creator |
TIWARI, SC
HAJARI, T SHARMA, A TEMBE, BL |
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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 |
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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.
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Publisher |
INDIAN ACAD SCIENCES
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Date |
2014-10-14T13:25:09Z
2014-10-14T13:25:09Z 2012 |
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Type |
Article
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Identifier |
JOURNAL OF CHEMICAL SCIENCES, 124(1)327-332
http://dspace.library.iitb.ac.in/jspui/handle/100/14513 |
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Language |
en
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