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Overview
π-Conjugation
Article first published online: 16 NOV 2011
DOI: 10.1002/wcms.95
Copyright © 2011 John Wiley & Sons, Ltd.
Issue
Wiley Interdisciplinary Reviews: Computational Molecular Science
Early View (Online Version of Record published before inclusion in an issue)
Additional Information
How to Cite
Milián-Medina, B. and Gierschner, J. (2011), π-Conjugation. Wiley Interdisciplinary Reviews: Computational Molecular Science. doi: 10.1002/wcms.95
Publication History
- Article first published online: 16 NOV 2011
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Graphical Abstract
Abstract
In the current overview, the concept of π-conjugation in organic compounds is reexamined. Starting from valence bond and molecular orbital (MO) theory, the principal elements of conjugation are worked out starting from a simple Hückel picture; this includes the definition of the conjugated path, bond length alternation, as well as MO localization effects, and requires the distinction between formal and effective conjugation. The latter will be needed to understand the electronic and optical properties of polyconjugated molecules, highlighting the importance of a correct quantum chemical description of ground and excited state properties. Finally, implications of conjugation on interacting systems are shortly discussed. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 00 1–13 DOI: 10.1002/wcms.95