Local aromaticity in benzo- and benzocyclobutadieno-annelated anthracenes

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Назив:	Local aromaticity in benzo- and benzocyclobutadieno-annelated anthracenes
Аутори:	Balaban A. Gutman I. Markovic, Svetlana Simijonović, Dušica
Датум издавања:	2011
Сажетак:	Considerations based on the energetics of cyclic conjugation in individual rings indicate that benzo-cyclobutadieno-annelation has the opposite effect on local aromaticity in benzenoid hydrocarbons to benzo-annelation. This finding is now tested and corroborated by density functional theory (DFT) calculations of the geometry of all benzo- and benzocyclobutadieno-annelated congeners of anthracene. The harmonic oscillator model of aromaticity (HOMA) and some similar (geometry-based) indices of local aromaticity are found to have the same dependence on the modes of annelation as the molecular-graph-based energy effects. © Springer-Verlag 2011.
URI:	https://scidar.kg.ac.rs/handle/123456789/9970
Тип:	article
DOI:	10.1007/s00706-011-0531-5
ISSN:	0026-9247
SCOPUS:	2-s2.0-80051788298
Налази се у колекцијама:	Faculty of Science, Kragujevac Institute for Information Technologies, Kragujevac