Toro-Labbé A. (ed). Theoretical and Computational Chemistry. Volume 19. Theoretical Aspects of Chemical Reactivity

Elsevier, 2007. — 321 p. — ISBN: 978-0-444-52719-6We provide in this book a broad overview of recent theoretical and computational developments in the field of chemical reactivity. This volume contains contributions written by eminent specialists, which deal with various aspect,s of the subject, going from theoretical developments to applications in interesting molecular systems and clusters. These chapters provide an authoritative overview of research and progress in the field of chemical reactivity. As the use of reactivity descriptors is growing up, its fundamental theoretical aspects challenged theorists; this aspect is reviewed in various chapters where traditional concepts are revisited and explored from new viewpoints and new reactivity descriptors are proposed. Applications in the frontiers of reactivity principles, introducing the dynamic and the statistical viewpoints to chemical reactivity or challenging traditional concepts such as aromaticity make this book an essential source of inspiration and reference material for researchers and graduate students.Chemical reactivity and the shape function
Density functional theory models of reactivity based on an energetic criterion
The breakdown of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations
Classification of control space parameters for topological studies of reactivity and chemical reactions
Understanding and using the electron localization function
Electronic structure and reactivity in double Rydberg anions: characterization of a novel kind of electron pair
Using the reactivity–selectivity descriptor delta f(r) in organic chemistry
The average local ionization energy: concepts and applications
The electrophilicity index in organic chemistry
Electronic structure and reactivity of aromatic metal clusters
Small gold clusters form nonconventional hydrogen bonds X-H· · ·Au: gold–water clusters as example
Theoretical design of electronically stabilized molecules containing planar tetracoordinate carbons
Chemical reactivity dynamics in ground and excited electronic states
Quantum chemical topology and reactivity: A comparative static and dynamic study on a SN2 reaction
A quantitative structure–activity relationship of 1,4-dihydropyridine calcium channel blockers with electronic descriptors produced by quantum chemical topology