'Measuring' Electron Delocalization in π-Conjugated Systems

Authors

  • Maurizio Bruschi
  • Maria Grazia Giuffreda
  • Hans Peter Lüthi

DOI:

https://doi.org/10.2533/000942905777676254

Keywords:

Cross-conjugation, D/a substitution, Electron delocalization, Natural bond orbitals, Through-conjugation

Abstract

For the design of donor/acceptor functionalized π-conjugated compounds, electron delocalization is a widely used concept to make structure–property predictions. In this work we present a method based on the NBO analysis, which allows selected conjugation paths in these compounds to be studied. The method maps information obtained from complex quantum calculation onto simple concepts used by general chemists.

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Published

2005-07-01

Issue

Vol. 59 No. 7-8 (2005): Computational Chemistry in Switzerland

Section

Scientific Articles

License

Copyright (c) 2005 Swiss Chemical Society

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

How to Cite

[1]
M. Bruschi, M. G. Giuffreda, H. P. Lüthi, Chimia 2005, 59, 539, DOI: 10.2533/000942905777676254.