Modeling the Hydrogen Bond Downloaded from pubs.acs.org by YORK UNIV on 12/11/18. For personal use only.
Preface 1HE C O N C E P T O F H Y D R O G E N B O N D I N G is one of the simplest yet most important in all of chemistry. It is a constant subject for research and discussion in the literature. Even so, our understanding of what hydrogen bonding is; how it is defined, measured, and quantified; and why it is so important and ubiquitous is far from circumscribed. Like many other phenomena in chemistry, hydrogen bonding is often invoked to account for what cannot be explained by other factors. Recent research has led to the intentional inclusion of hydrogen bonding as a design criteria in molecules of interest, from biopolymers to synthetic polymers, from non-natural amino acids and molecular clefts to drugs, from crystals to liquid crystals, even to Lewis acid catalysts. Experimental and theoretical papers on hydrogen bonding abound. This symposium and book address a more fund^nental question: How can the hydrogen bond be modeled in a way that is tractable yet lends added depth to our understanding of basic physical and chemical processes? The answers to this question (because surely there are many answers) can be applied to many experimental, theoretical, practical, and academic problems. This book is divided into three sections. Chapters 2 through 5 focus on local or microscopic effects on and of hydrogen bonding. Chapters 6 through 13 discuss the numerical and visual methods used to study hydrogen bonding. Chapters 14 through 18 consider the use of modeling in understanding hydrogen bonding several classes of compounds. Acknowledgments There are too many people to thank than can be easily recounted. Most of the work for this volume was done by the people who presented their research at the American Chemical Society symposium and prepared their material for inclusion as chapters in this book. Thanks are due to the members of my research group, in particular Chuck Ulmer, Peter Nagy, and Joe Bitar, for their efforts helping me with this project, and to Sundararajan Vijaykumar. Thanks to the Computers in Chemistry Division officers, especially Angelo Rossi, Tom Pierce, and Phil Kutzenco, who
ix
were instrumental in getting me involved with the division and active in the program. Special thanks are due to George Famini for the friendly rivalry we established in trying to get the biggest and best symposium: both were fantastic; and to ACS editor Barbara Pralle, who put up with me during the long and sometimes difficult roàd to publication. Finally, as always, I must thank my wife Carolyn and my daughters Rachel and Rebecca for allowing me the time to focus on work and for always being there for me when I needed them. D O U G L A S A. S M I T H
Concurrent Technologies Corporation 1450 Scalp Avenue Johnstown, PA 15904 August 17, 1994
χ
