'Measuring' Electron Delocalization in ?-Conjugated Systems-Reference-Cited by-同舟云学术

'Measuring' Electron Delocalization in ?-Conjugated Systems

Published:2005-07-01 Issue:7-8 Volume:59 Page:539
ISSN:2673-2424
Container-title:CHIMIA
language:
Short-container-title:Chimia

Author:

Bruschi Maurizio,Giuffreda Maria Grazia,Lüthi Hans Peter

Abstract

For the design of donor/acceptor functionalized ?-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.

Publisher

Swiss Chemical Society

Subject

General Medicine,General Chemistry

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