For the design of donor/acceptor functionalized n-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

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. © Schweizerische Chemische Gesellschaft.

Bruschi, M., Giuffreda, M., & Luthi, H. (2005). 'Measuring' electron delocalization in π-conjugated systems. CHIMIA, 59(7-8), 539-544 [10.2533/000942905777676254].

'Measuring' electron delocalization in π-conjugated systems

BRUSCHI, MAURIZIO;
2005

Abstract

For the design of donor/acceptor functionalized n-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
Articolo in rivista - Articolo scientifico
Scientifica
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. © Schweizerische Chemische Gesellschaft.
Cross-conjugation; D/A substitution; Electron delocalization; Natural bond orbitals; Through-conjugation;
English
Bruschi, M., Giuffreda, M., & Luthi, H. (2005). 'Measuring' electron delocalization in π-conjugated systems. CHIMIA, 59(7-8), 539-544 [10.2533/000942905777676254].
Bruschi, M; Giuffreda, M; Luthi, H
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/13887
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