Structure and Reactivity in Aqueous Solution

Developed from a symposium sponsored by the Division of Physical Chemistry at the 207th National Meeting of the American Chemical Society, San Diego, California, March 13-18, 1994, this work provides comprehensive experimental and theoretical analyses of important organic reactions - Diels-Alder, Claisen and SN2 reactions. It also: examines equilibrium and nonequilibrium solvent effects for a variety of chemical processes; provides a comprehensive overview of the scope and utility of the present broad array of modeling techniques for mimicking aqueous solution; includes detailed studies of the hydrophobic effect as it influences protein folding and organic reactivity; and examines the effect of aqueous solvation on biological macromolecules and interfaces.

ISBN	0841229805	Volumes	001
ISBN13	9780841229808 (What's this?)	Weight (grammes)	703
Publisher	American Chemical Society	Published in	Washington
Imprint	American Chemical Society	Conference location	San Diego
Format	Hardback	Conference name	National Meeting of the American Chemical Society
Publication date	22 Dec 1994	Conference year	1994
Non-book description	ix, 438 p. :	Series ISSN	568
Library of Congress	QD540.S77	Series title	ACS Symposium S.
DEWEY	541.3442	Height (mm)	229
DEWEY edition	DC20	Width (mm)	152
Pages	448	Spine width (mm)	26
Part volume	II	Academic level	Postgraduate, Professional / Scholarly

	Preface
1	Structure and Reactivity in Aqueous Solution: An Overview by Christopher J. Cramer and Donald G. Truhlar	1
2	Application of Continuum Solvation Models Based on a Quantum Mechanical Hamiltonian by J. Tomasi	10
3	Solvation Modeling in Aqueous and Nonaqueous Solvents: New Techniques and a Reexamination of the Claisen Rearrangement by Joey W. Storer and David J. Giesen and Gregory D. Hawkins and Gillian C. Lynch and Christopher J. Cramer and Donald G. Truhlar and Daniel A. Liotard	24
4	Solvation Free Energies from a Combined Quantum Mechanical and Continuum Dielectric Approach by Carmay Lim and Shek Ling Chan and Philip Tole	50
5	Tests of Dielectric Model Descriptions of Chemical Charge Displacements in Water by Gregory J. Tawa and Lawrence R. Pratt	60
6	Calculations of Solvation Free Energies in Chemistry and Biology by A. Warshel and Z. T. Chu	71
7	Simulated Water Structure by E. Clementi and G. Corongiu	95
8	The Dissociation of Water: Analysis of the CF1 Central Force Model of Water by Anna Nyberg and A. D. J. Haymet	110
9	Nonequilibrium Solvation for an Aqueous-Phase Reaction: Kinetic Isotope Effects for the Addition of Hydrogen to Benzene by Bruce C. Garrett and Gregory K. Schenter	122
10	Ionization of Acids in Water by Koji Ando and James T. Hynes	143
11	Water-Assisted Reactions in Aqueous Solution by Jean-Louis Rivail and Serge Antonczak and Christophe Chipot and Manuel F. Ruiz-Lopez and Leonid G. Gorb	154
12	Transition-State Structures: From Gas Phase to Solution by J. Bertran and J. M. Lluch and A. Gonzalez-Lafont and V. Dillet and V. Perez	168
13	Probing Solvation by Alcohols and Water with 7-Azaindole by F. Gai and R. L. Rich and Y. Chen and J. W. Petrich	182
14	Theoretical Models of Anisole Hydrolysis in Supercritical Water: Understanding the Effects of Pressure on Reactivity by Susan C. Tucker and Erin M. Gibbons	196
15	Simulating Solvent Effects on Reactivity and Interactions in Ambient and Supercritical Water by Jiali Gao and Xinfu Xia	212
	More...

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