Structure and Reactivity in Aqueous Solution
Characterization of Chemical and Biological Systems
Published on 5. May 1994
Book
Hardback
448 pages
978-0-8412-2980-8 (ISBN)
Description
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.
More details
Series
Language
English
Place of publication
Washington
United States
Target group
College/higher education
Professional and scholarly
Illustrations
illustrations, indexes
Dimensions
Height: 229 mm
Width: 152 mm
Weight
703 gr
ISBN-13
978-0-8412-2980-8 (9780841229808)
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Schweitzer Classification
Content
Introduction: structure and reactivity of aqueous solution - an overview, Christopher J. Cramer and Donald G. Truhlar. Part 1 Model development: application of continuum solvation models based on a quantum mechanical Hamiltonian, J. Tomasi; solvation modeling in aqueous and nonaqueous solvents - new techniques and a re-examination of the Claisen rearrangement, Joey W. Storer et al; solvation-free energies from a combined quantum mechanical and continuum dielectric approach, Gregaory J. Tawa and Lawrence R. Pratt; calculations of solvation-free energies in chemistry and biology, A. Warshel and Z.T. Chu; simulated water structure, E. Clementi and G. Corongiu; the dissociation of water analysis of the CF1 central force model of water, Anna Nyberg and A.D.J. Haymet. Part 2 Nonequilibrium solvation: nonequilibrium solvation for an anqueous-phase reaction - kinetic isotope effects for the addition of hydrogen to benzene, Bruce C. Garrett and Gregory K. Schenter; ionization of acids in water, Koji Ando and James T. Hynes; water-assisted reactions in aqueous solution, Jean-Louis Rivail et al; transition-state structures - from gas phase to solution, J. Bertran et al. Part 3 Organic reactions: probing solvation by alcohols and water with 7-azaindole, F. Gai et al; theoretical models of anisole hydrolysis in supercritical water - understanding the effects of pressure on reactivity, Susan C. Tucker and Erin M. Gibbons; simulating solvent effects on reactivity and interactions in ambient and supercritical water, Jiali Gao and Xinfu Xia; factor analysis of solvent effects on reactions - applications to the Claisen rearrangement, Joseph J. Gajewski and Nancy L. Brichford; Claisen rearrangement of allyl vinyl ether - computer simulations of effects of hydration and multiple-reactant conformers, Daniel L. Severance and William J. Jorgensen; case studies in solvation of bioactive molecules - amiloride, a sodium channel blocker and beta-cyclodextrin, an enzyme mimic, Carol a. Venanzi et al. Part 4 The hydrophobic effect. Part 5 Biopolymers and interfaces. (Part contents)