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Microsolvated transition state models for improved insight into chemical properties and reaction mechanisms

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Title Microsolvated transition state models for improved insight into chemical properties and reaction mechanisms
 
Creator SUNOJ, RB
ANAND, M
 
Subject DENSITY-FUNCTIONAL THEORY
CLUSTER-CONTINUUM MODEL
BAYLIS-HILLMAN REACTION
DIELS-ALDER REACTIONS
DIMETHYL-SULFOXIDE SOLUTIONS
IMPLICIT SOLVATION MODELS
FRAGMENT POTENTIAL METHOD
PROTON-TRANSFER REACTIONS
AB-INITIO CALCULATIONS
AQUEOUS-SOLUTION
 
Description Over the years, several methods have been developed to effectively represent the chemical behavior of solutes in solvents. The environmental effects arising due to solvation can generally be achieved either through inclusion of discrete solvent molecules or by inscribing into a cavity in a homogeneous and continuum dielectric medium. In both these approaches of computational origin, the perturbations on the solute induced by the surrounding solvent are at the focus of the problem. While the rigor and method of inclusion of solvent effects vary, such solvation models have found widespread applications, as evident from modern chemical literature. A hybrid method, commonly referred to as cluster-continuum model (CCM), brings together the key advantages of discrete and continuum models. In this perspective, we intend to highlight the latent potential of CCM toward obtaining accurate estimates on a number of properties as well as reactions of contemporary significance. The objective has generally been achieved by choosing illustrative examples from the literature, besides expending efforts to bring out the complementary advantages of CCM as compared to continuum or discrete solvation models. The majority of examples emanate from the prevalent applications of CCM to organic reactions, although a handful of interesting organometallic reactions have also been discussed. In addition, increasingly accurate computations of properties like pK(a) and solvation of ions obtained using the CCM protocol are also presented.
 
Publisher ROYAL SOC CHEMISTRY
 
Date 2014-10-14T17:20:33Z
2014-10-14T17:20:33Z
2012
 
Type Article
 
Identifier PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14(37)12715-12736
http://dx.doi.org/10.1039/c2cp41719g
http://dspace.library.iitb.ac.in/jspui/handle/100/14553
 
Language en