Steve Scheiner – författare

Because of the importance of the hydrogen bond, there have been scores of insights gained about its fundamental nature by quantum chemical computations over the years. Such methods can probe subtle characteristics of the electronic structure and examine regions of the potential energy surface that are simply not accessible by experimental means. The maturation of the techniques, codes, and computer hardware have permitted calculations of unprecedented reliability and rivaling the accuracy of experimental data.This book strives first toward an appreciation of the power of quantum chemistry to analyse the deepest roots of the hydrogen bond phenomenon. It offers a systematic and understandable account of decades of such calculations, focusing on the most important findings. This book provides readers with the tools to understand the original literature, and to perhaps carry out some calculations of their very own on systems of interest.

The types of forces that are involved in the interactions between molecules vary across a wide spectrum from very strong, as in ion-ion interactions, to the much weaker forces that are involved in van der Waals complexes. This book provides an introduction to the theoretical methods that are used to analyze each sort of force and provide the reader with a guide to the most appropriate method for a given problem. Examples are used to illustrate the points, and the pitfalls that a novice might encounter are outlined. These examples range from very small complexes to much larger systems with biological relevance.

Computational methods, and in particular quantum chemistry, have taken the lead in our growing understanding of noncovalent forces, as well as in their categorization. This volume describes the current state of the art in terms of what we now know, and the current questions requiring answers in the future. Topics range from very strong (ionic) to very weak (CH--π) interactions. In the intermediate regime, forces to be considered are H-bonds, particularly CH--O and OH--metal, halogen, chalcogen, pnicogen and tetrel bonds, aromatic stacking, dihydrogen bonds, and those involving radicals. Applications include drug development and predictions of crystal structure.