Autor:	Maurizio Bruschi, Maria Grazia Giuffreda, Hans Peter Lüthi
Jazyk:	němčina
Rok vydání:	2005
Předmět:	Natural bond orbitals Chemistry D/a substitution Through-conjugation Electron delocalization QD1-999 Cross-conjugation
Zdroj:	CHIMIA, Vol 59, Iss 7-8 (2005)
ISSN:	2673-2424 0009-4293
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doajarticles::67401ce7ff05f227dc638150da631dc5 https://chimia.ch/chimia/article/view/4028 Zobrazit plný text záznamu