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On the Harmonic Oscillator Model of Electron Delocalization (HOMED) Index and its Application to Heteroatomic π-Electron Systems

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Author(s): Ewa D. Raczyńska | Małgorzata Hallman | Katarzyna Kolczyńska | Tomasz M. Stępniewski

Journal: Symmetry
ISSN 2073-8994

Volume: 2;
Issue: 3;
Start page: 1485;
Date: 2010;
Original page

Keywords: geometry-based index | π-electron delocalization | σ-π hyperconjugation | n-π conjugation | π-π conjugation | aromaticity | heteroatomic compounds | DFT

ABSTRACT
The HOMA (Harmonic Oscillator Model of Aromaticity) index, reformulated in 1993, has been very often applied to describe π-electron delocalization for mono- and polycyclic π-electron systems. However, different measures of π-electron delocalization were employed for the CC, CX, and XY bonds, and this index seems to be inappropriate for compounds containing heteroatoms. In order to describe properly various resonance effects (σ-π hyperconjugation, n-π conjugation, π-π conjugation, and aromaticity) possible for heteroatomic π-electron systems, some modifications, based on the original HOMA idea, were proposed and tested for simple DFT structures containing C, N, and O atoms. An abbreviation HOMED was used for the modified index.
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