Computational Studies of Photodissociation, Photoinduced Isomerization, and Stereochemistry of Coordination Complexes

ISSN: 1877-945X (Online)
ISSN: 1877-9441 (Print)


Volume 4, 3 Issues, 2014


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Current Inorganic Chemistry

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Editor-in-Chief:
Yann Garcia
Université Catholique de Louvain Institute of Condensed Matter and Nanosciences (IMCN) MOST - Inorganic Chemistry
Louvain-la-Neuve
Belgium


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Computational Studies of Photodissociation, Photoinduced Isomerization, and Stereochemistry of Coordination Complexes

Author(s): Justyna M. Zurek and Martin J. Paterson

Affiliation: Institute of Chemical Sciences, School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh, Scotland EH14 4AS.

Abstract

Aspects of the theoretical and computational investigation of inorganic spectroscopy and photochemistry are presented. We discuss the appearance of regions of strong non-adiabatic coupling such as Jahn-Teller couplings, pseudo- Jahn-Teller couplings, and conical intersections that are general features in the photodissociation, photostereochemistry, and photoisomerization reactions of coordination complexes. As well as reviewing important theoretical contributions to the field we discuss four case studies that highlight aspects of the computational modeling of inorganic photochemical reactions.

Keywords: Inorganic photochemistry, Jahn-Teller theory, non-adiabatic chemistry, vibronic coupling.

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Article Details

Volume: 3
Issue Number: 3
First Page: 196
Last Page: 212
Page Count: 17
DOI: 10.2174/1877944103666140110225337
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