Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1100, Issue -, Pages 13-17Publisher
ELSEVIER
DOI: 10.1016/j.comptc.2016.12.003
Keywords
Bond conjugation; Orbital projection; Electron delocalization; EDDB; Aromaticity
Categories
Funding
- Foundation for Polish Science (FNP START) [103.2015]
- National Science Centre, Poland (NCN SONATA) [2015/17/D/ST4/00558]
- PL-Grid Infrastructure
Ask authors/readers for more resources
A new development of the Electron Density of Delocalized Bonds formalism (EDDB) is proposed that provides marked improvement in the description of electron delocalization in aromatic rings. Special attention is paid to charged aromatic hydrocarbons of different size, for which the total population of electrons delocalized between adjacent bonds from the original formulation of the EDDB method significantly overestimates the multicenter it-electron sharing effects. The revised bond-orbital projecting scheme gives rise to systematic improvement of the results of the EDDB analysis, which now supports findings by other researchers. (C) 2016 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available