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Potentials of mean force for theexoandendosolvolysis of 2-norbornyl chloride in water and DMSO: A constrained molecular dynamics study#

✍ Scribed by SUBODH C TIWARI, TIMIR HAJARI, ASHISH SHARMA, B L TEMBE


Book ID
113094181
Publisher
Indian Academy of Sciences,Royal Society of Chemistry
Year
2012
Tongue
English
Weight
255 KB
Volume
124
Category
Article
ISSN
0253-4134

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Interionic potentials of mean force for
✍ David E. Smith; Liem X. Dang πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 465 KB

Potentials of mean force ( PMFs) and solvation properties of SKI2 in polarizable water have been studied using molecular dynamics simulations. The PMF between isolated S?' and Cl-ions involves a stable contact ion-pair state with a binding free energy of -1.8 kcal/mol and a dissociation barrier of 3