Chemical Concepts from Quantum Mechanics
Preface
Paul L. A. Popelier
Extracting chemical information from modern wave functions and from experimental high-resolution electron densities is a challenging but most 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. 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, electronegativity, covalence, hardness/softness, aromaticity and the origin of rotation barriers. It is important to bridge the expanding gap between widely used chemical concepts and modern accurate physical and computational data on molecules.
To download the article click on the link below:
http://sci-hub.hk/10.1039/b616419f
Paul L. A. Popelier
Extracting chemical information from modern wave functions and from experimental high-resolution electron densities is a challenging but most 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. 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, electronegativity, covalence, hardness/softness, aromaticity and the origin of rotation barriers. It is important to bridge the expanding gap between widely used chemical concepts and modern accurate physical and computational data on molecules.
To download the article click on the link below:
http://sci-hub.hk/10.1039/b616419f
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