Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1080, Issue -, Pages 33-37Publisher
ELSEVIER
DOI: 10.1016/j.comptc.2016.02.003
Keywords
Electron localization; Electron delocalization; Density partitioning; Aromaticity
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Funding
- Foundation for Polish Science (FNP START)
- National Science Centre, Poland (NCN) [2015/17/D/ST4/00558]
- PL-Grid Infrastructure
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The original method of electron density partitioning is introduced that allows one to probe electron localization and delocalization within one theoretical paradigm. The newly proposed method makes use of the age-old concept of bond-order orbitals as well as the recently developed bond-orbital projection formalism to decompose the one-electron density into density layers representing electrons localized on atoms (inner shells, lone pairs), shared between atoms (chemical bonds) and delocalized between adjacent bonds (multi-center bonding). The details of the current implementation are briefly discussed and several illustrative examples are provided. (C) 2016 Elsevier B.V. All rights reserved.
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