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Quantitative Treatments of Solute/Solvent Interactions, Vol 1. Theoretical and Computational Chemistry

  • ID: 1770289
  • Book
  • Elsevier Science and Technology
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The primary objective of this volume, the first in a new series entitled Theoretical and Computational Chemistry, is to survey some effective approaches to understanding, describing and predicting ways in which solutes and solvents interact and the effects they have upon each other. The treatment of solute/solvent interactions that is presented emphasizes a synergism between theory and experiment. Data obtained experimentally are used as a basis for developing quantitative theoretical models that permit the correlation and interpretation of the data, and also provide a predictive capability. The latter being of course a key motivation for these efforts. Linear solvation energy relationships have been quite successful in this respect and accordingly receive considerable attention. Other effective approaches, including computational ones, are also being pursued, and are discussed in several chapters. This is an area that is continually evolving, and it is hoped that the present volume will convey a sense of its dynamic nature.

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1. Perspectives and overview (P. Politzer, J.S. Murray). 2. Development and biological applications of quantum mechanical continuum solvation models (C.J. Cramer, D.G. Truhlar). 3. Some effects of molecular structure on hydrogen-bonding interactions. Some macroscopic and microscopic views from experimental and theoretical results (R.W. Taft, J.S. Murray). 4. New solute descriptors for linear free energy relationships and quantitative structure-activity relationships (M.H. Abraham). 5. Hydrogen bonding in the gas phase and in solution. New experimental developments (J.-L.M. Abboud, R. Notario, V. Botella). 6. Solvent acidity and basicity in polar media and their role in solvation (W.R. Fawcett). 7. Using theoretical descriptors in linear solvation energy relationships (G.R. Famini, L.Y. Wilson). 8. A general interaction properties function (GIPF): An approach to understanding and predicting molecular interactions (J.S. Murray, P. Politzer). 9. Estimation of chemical reactivity and parameters and physical properties of organic molecules using SPARC (S.H. Hilal, A. Carreira, S.W. Karikhoff). Index.
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Politzer, P.
Murray, J.S.
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