An electronic aromaticity index for large rings

We introduce a new electronic aromaticity index, AV1245, consisting of an average of the 4-center multicenter indices (MCI) along the ring that keeps a positional relationship of 1, 2, 4, 5. AV1245 measures the extent of transferability of the delocalized electrons between bonds 1-2 and 4-5, which i...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2016-04, Vol.18 (17), p.11839-11846
1. Verfasser:	Matito, Eduard
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Aromaticity Calibration Computational efficiency Electronics Mathematical analysis Physical chemistry Porphyrins
Online-Zugang:	Volltext
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