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Author: P. Politzer Publisher: ISBN: Category : Science Languages : en Pages : 384
Book Description
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.
Author: P. Politzer Publisher: ISBN: Category : Science Languages : en Pages : 384
Book Description
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.
Author: Wolfgang Linert Publisher: Springer Science & Business Media ISBN: 3709161517 Category : Science Languages : en Pages : 224
Book Description
Most organic molecules retain their integrity when dissolved, and even though in such cases the effects exerted by solvents are, in the language of the coordination chemist, of the "outer sphere" kind, the choice of solvent can be critical to the successful outcome of an operation or preparation. Solubilities of reactants and products must be taken into account, and even if the organic principals in the reactions retain their integrity, many of the reagents are electrolytes, and their state of aggregation will affect their reactivity. In testifying to the importance of understanding solute-solvent interactions I draw attention to a large class of inorganic species for which the involvement in the chemical and physical properties by the solvent is even more deeply seated. It is comprised by the large body of metal atoms in low oxidation states for which solvent molecules intervene as reagents. At the same time, because the ions carry charges, the effects arising from outer sphere interactions are usually greater than they are for neutral molecules. To cite an example: when FeCb(s) is dissolved in water to form a dilute - say O. OlO- solution there is a complete reorganization of the coordination sphere of the cation. Whereas in the solid each cation is surrounded by six chloride ions, in the solution the dominant form is [Fe(H20)6]3+ followed by [Fe(H20)sCI]2+, [Fe(H20)4CI2]+, etc. in rapidly decreasing abundance.
Author: Eric V. Anslyn Publisher: University Science Books ISBN: 9781891389313 Category : Science Languages : en Pages : 1148
Book Description
In additionto covering thoroughly the core areas of physical organic chemistry -structure and mechanism - this book will escortthe practitioner of organic chemistry into a field that has been thoroughlyupdated.
Author: George Wypych Publisher: ChemTec Publishing ISBN: 1895198240 Category : Science Languages : en Pages : 1446
Book Description
A comprehensive, extensive textual analysis of the principles of solvent selection and use, the handbook is intended to help formulators select ideal solvents, safety coordinators to protect workers, and legislators and inspectors to define and implement technically correct public safeguards for use, handling, and disposal.
Author: Abolghasem Jouyban Publisher: CRC Press ISBN: 1439804885 Category : Medical Languages : en Pages : 554
Book Description
Aqueous solubility is one of the major challenges in the early stages of drug discovery. One of the most common and effective methods for enhancing solubility is the addition of an organic solvent to the aqueous solution. Along with an introduction to cosolvency models, the Handbook of Solubility Data for Pharmaceuticals provides an extensive datab
Author: Y. Marcus Publisher: John Wiley & Sons ISBN: Category : Science Languages : en Pages : 328
Book Description
Chemical reactions generally take place in solution and often involve ions. The behaviour of ions in solution, manifested through ion solvation, is therefore of prime interest in chemistry. This book considers in depth the phenomenology of ion solvation and the models and interpretations that have been proposed as the physical causes for the observed phenomena. It contains a thorough discussion of the statistical thermodynamic background of the solvation process from which a discussion of the actual thermodynamics is developed. This, in turn, serves as a background to the structural and kinetic features of ion solvation.
Author: Orlando Tapia Publisher: Springer Science & Business Media ISBN: 9781402004179 Category : Science Languages : en Pages : 396
Book Description
This book presents an up-to-date view of theories, practical methods and applications of solvent effects and chemical reactivity in condensed phases. Subjects treated include continuum solvation models, the theoretical basis for the treatment of solvent effects in density functional theory, Monte Carlo simulations of chemical reactions in solution, DFT molecular dynamics simulations, crossing the transition state in solution, valence bond multi-state approach to chemical reactions in solution, quantum theory of solvent effects and chemical reactions. The approaches taken as well as the resulting findings are discussed in detail, thus covering a large part of the methodology currently used in this field. Audience: This volume will be useful to graduate students in chemistry, physical chemistry and biochemistry, to research workers with a background in quantum chemistry and quantum mechanics, to pure and applied quantum chemists, and to industrial molecular modellers.
Author: Bruce Averill Publisher: ISBN: 9780321413703 Category : Chemistry Languages : en Pages : 1233
Book Description
Emphasises on contemporary applications and an intuitive problem-solving approach that helps students discover the exciting potential of chemical science. This book incorporates fresh applications from the three major areas of modern research: materials, environmental chemistry, and biological science.
Author: P. Politzer
Author: P. Politzer
Author: Wolfgang Linert
Author: Eric V. Anslyn
Author: Johannes Francois Coetzee
Author: George Wypych
Author: Johannes Francois Coetzee
Author: Abolghasem Jouyban
Author: Y. Marcus
Author: Orlando Tapia
Author: Bruce Averill