Multicenter bond indices as a measure of aromaticity

Autor:	Myriam Segre de Giambiagi, Aloysio Paiva de Figueiredo, Cassia D. dos Santos Silva, Mario Giambiagi
Rok vydání:	2000
Předmět:	Computational chemistry Stereochemistry Chemistry General Physics and Astronomy Charge density Molecule Aromaticity Polycyclic Hydrocarbons Electronic structure Physical and Theoretical Chemistry Bond order Electron population Measure (mathematics)
Zdroj:	Physical Chemistry Chemical Physics. 2:3381-3392
ISSN:	1463-9084 1463-9076
DOI:	10.1039/b002009p
Popis:	A MO multicenter bond index involving the σ+π electron population is proposed as a measure of aromaticity. It is related both to the energetical and to the magnetic criteria. The index is applied to linear and angular polycyclic hydrocarbons with benzenoid rings, to hydrocarbons including non-benzenoid rings, to monocyclic azines, benzoazines and other heterocyclic compounds with 5-membered rings. The index gives satisfactory values for monocyclic molecules and is shown to be quite suitable in discriminating the relative aromaticity of the different rings in polycyclic compounds.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::6906eae4b2816d413b81f0b043336ce7 https://doi.org/10.1039/b002009p Zobrazit plný text záznamu