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Preferential solvation and association constants of 2-exo and 2-endo norbornyl chlorides in water-acetone mixtures

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Title Preferential solvation and association constants of 2-exo and 2-endo norbornyl chlorides in water-acetone mixtures
 
Creator JAIN, A
DIXIT, MK
TEMBE, BL
 
Subject potentials of mean force
association constants
running coordination numbers
excess coordination numbers
preferential solvation
EXO-ENDO RATE
TERTIARY 2-NORBORNYL DERIVATIVES
SOLVOLYTIC REACTIONS
PARA-NITROBENZOATES
PRODUCT RATIOS
STATISTICAL-MECHANICS
SIGMA-PARTICIPATION
TRANSITION-STATES
FREE-ENERGY
CATION
 
Description Molecular dynamics simulations of 2-exo and 2-endo norbornyl chlorides are performed in water-acetone mixtures to investigate the role of preferential solvation on the dissociation process of norbornyl chlorides. Increase in the association constants between carbon (C2) and chloride (Cl) of norbornyl chlorides with an increase in mole fraction of acetone supports the experimental data for the corresponding decrease in the rates of solvolysis for both exo and endo norbornyl chlorides. When the mole fraction of water is increased in water-acetone mixtures, acetone molecules are replaced by water molecules around C2 as well as Cl of norbornyl chloride. Preferential solvation by water is analysed using running coordination numbers and excess coordination numbers around C2 and Cl.
 
Publisher TAYLOR & FRANCIS LTD
 
Date 2014-12-28T09:14:57Z
2014-12-28T09:14:57Z
2014
 
Type Article
 
Identifier MOLECULAR SIMULATION, 40(13)987-995
0892-7022
1029-0435
http://dx.doi.org/10.1080/08927022.2013.832246
http://dspace.library.iitb.ac.in/jspui/handle/100/16261
 
Language English