Please use this identifier to cite or link to this item:
Full metadata record
DC FieldValueLanguage
dc.contributor.authorĐurđević Nikolić, Jelena-
dc.contributor.authorĐorđević, Slađana-
dc.contributor.authorRadenkovic, Slavko-
dc.description.abstract© 2020, Springer-Verlag GmbH Germany, part of Springer Nature. The pattern of cyclic conjugation was thoroughly studied in the series of N- and P-acenaphthylene derivatives using several different aromaticity indices: the energy effect (ef), multicenter delocalization index (MCI), harmonic oscillator model of aromaticity (HOMA) index, and nucleus independent chemical shifts (NICS). The Kekulé-structure-based reasoning predicts that there would be no cyclic conjugation in the “empty” five-membered heteroatom-containing rings in the studied molecules. It was found that according to the ef, MCI, and HOMA values, the extent of cyclic conjugation in the pentagonal rings is strongly influenced by the number and mutual arrangement of the hexagonal rings. In addition, it was revealed that in some of the examined molecules, the intensity of cyclic conjugation in the “empty” pentagons is even stronger than that of some hexagonal rings within the same molecule. The obtained results refute what one would expect based on “chemical intuition,” which is usually strongly rooted to the Kekulé structures. Graphical abstract[Figure not available: see fulltext.].-
dc.sourceJournal of Molecular Modeling-
dc.titleHeteroatom effects on aromaticity of five-membered rings in acenaphthylene analogs-
Appears in Collections:Faculty of Science, Kragujevac

Page views(s)




Files in This Item:
File Description SizeFormat 
  Restricted Access
29.86 kBAdobe PDFThumbnail

Items in SCIDAR are protected by copyright, with all rights reserved, unless otherwise indicated.