Theoretical studies on the aromaticity of selected hydroxypyrones and their cations and anions. Part 1—Aromaticity of heterocyclic pyran rings | Zendy

Zborowski Krzysztof | Zendy; Grybos Ryszard | Zendy; Proniewicz Leonrad M. | Zendy

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Theoretical studies on the aromaticity of selected hydroxypyrones and their cations and anions. Part 1—Aromaticity of heterocyclic pyran rings

Author(s) -

Zborowski Krzysztof,

Grybos Ryszard,

Proniewicz Leonrad M.

Publication year - 2005

Publication title -

journal of physical organic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.325

H-Index - 66

eISSN - 1099-1395

pISSN - 0894-3230

DOI - 10.1002/poc.844

Subject(s) - aromaticity , chemistry , pyran , computational chemistry , molecule , stereochemistry , organic chemistry

The aromaticity of heterocyclic pyran rings in selected hydroxypyrones and their anions and cations was studied using three aromaticity indices, HOMA, I 6 and NICS. These values were determined for theoretical geometries obtained at the HF, SVWN, B3LYP and B1LYP levels of calculations with the 6–311 + +G(d,p) basis set. The data obtained show that the aromaticity for the hydroxypyrones under investigation increases in the order: anion < neutral molecule < cation. Copyright © 2004 John Wiley & Sons, Ltd.

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