Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 19, Issue 42, Pages 28970-28981Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp06114e
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Funding
- Faculty of Chemistry at Jagiellonian University [K/DSC/001469]
- Foundation for Polish Science (FNP START) [103.2015]
- National Science Centre, Poland (NCN SONATA) [2015/17/D/ST4/00558]
- Ministerio de Economa y Competitividad of Spain [CTQ2014-54306-P]
- Generalitat de Catalunya [2014SGR931]
- European Fund for Regional Development (FEDER) [UNGI10-4E-801]
- Warsaw University of Technology
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In this study the recently developed electron density of delocalized bonds (EDDB) is used to define a new measure of aromaticity in molecular rings. The relationships between bond-length alternation, electron delocalization and diatropicity of the induced ring current are investigated for a test set of representative molecular rings by means of correlation and principal component analyses involving the most popular aromaticity descriptors based on structural, electronic, and magnetic criteria. Additionally, a qualitative comparison is made between EDDB and the magnetically induced ring-current density maps from the ipsocentric approach for a series of linear acenes. Special emphasis is given to the comparative study of the description of cyclic delocalization of electrons in a wide range of organic aromatics in terms of the kekulean multicenter index KMCI and the newly proposed EDDBk index.
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