Chemical Concepts from Quantum Mechanics

Extracting chemical information from modern wave functions and from experimental high-resolution electron densities is a challenging but valuable task. Many chemical concepts have been introduced at an intuitive level, often in the distant past, and hence need to be continuously confronted and scrutinised against a wealth of data obtained from modern computer calculations and increasingly automated X-ray equipment. It is important to bridge the expanding gap between widely used chemical concepts and modern accurate physical and computational data on molecules. Some concepts are widely used in the primary chemical literature but their often vague and intuitive definition turns out to be the source of confusion and vigorous debate. They include: hydrogen bonding, hardness/softness, electronegativity, aromaticity, covalence, anomeric effect atoms, ionicity, functional groups, bond order, atomic charge, (hyper)conjugation, electron pair localization, agostic bonding and origin of rotation barriers. This new book discusses the important and relevant issues.