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- W2019977655 abstract "Application of the Pauling bond number1 to the aromaticity index HOMA2–3 allowed us to extend its separation into the geometric and energetic contributions for the hetero π-electron systems. The energetic term (EN) represents the part related to resonance energy of a given system. The geometric term represents dearomatization due to an increase of bond length alternation (localisation of double bonds). The Bird indices I5 and I64 well represent aromatic character due to its geometric features. In most cases geometric contributions play a significant role and variation in GEO-term is the most important factor in variation of HOMA values and their correlation with Bird's indices. Aromaticity indices for 24 five- and six-membered, most typical, heterocyclic systems are presented and discussed. Aromaticity index (HOMA) = 1 - [dearomatization term due to bond length alternations (GEO) + energetic term (EN)] is extended for hetero-π-electron systems. All terms are accessible from experimental bond lengths." @default.
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- W2019977655 date "1996-07-01" @default.
- W2019977655 modified "2023-10-05" @default.
- W2019977655 title "Separation of the energetic and geometric contributions to the aromaticity. Part IV. A general model for the π-electron systems" @default.
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- W2019977655 doi "https://doi.org/10.1016/0040-4020(96)00560-1" @default.
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