Criteria for aromaticity of mesoionic heterocycles / Nein Yu.I., Morzherin Yu.Yu. // Russian Chemical Bulletin. - 2012. - V. 61, l. 6. - P. 1111-1116.

ISSN:
10665285
Type:
Article
Abstract:
The quantum chemical calculations of the basic criteria for aromaticity (nucleus-independent chemical shift (NICS), aromatic stabilization energy (ASE), and parameters of harmonic oscillator model of aromaticity (HOMA), and geometric indices (I 5)) of 54 mesoionic heterocycles in the 6-31G*split-valence basis set were performed in terms of the density functional theory (DFT) with the B3LYP exchange-correlation hybrid functional. The aromatic nature of the mesoionic heterocycles containing the pyridinium N atom was shown. © 2012 Springer Science+Business Media New York.
Author keywords:
aromatic stabilization energy (ASE); criteria for aromaticity; density functional theory (DFT); exchange-correlation hybrid functional B3LYP.; HOMA parameter; mesoionic heterocycles; nucleus-independent chemical shifts (NICS); split-valence basis set 6-31G
Index keywords:
нет данных
DOI:
10.1007/s11172-012-0150-2
Смотреть в Scopus:
https://www.scopus.com/inward/record.uri?eid=2-s2.0-84879620937&doi=10.1007%2fs11172-012-0150-2&partnerID=40&md5=c90c9c541abeb81abd6ec9543cbacb76
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Link https://www.scopus.com/inward/record.uri?eid=2-s2.0-84879620937&doi=10.1007%2fs11172-012-0150-2&partnerID=40&md5=c90c9c541abeb81abd6ec9543cbacb76
Affiliations Ural Federal University Named after the First President of Russia B. N. Eltsin, 19 ul. Mira, 620002 Ekaterinburg, Russian Federation
Author Keywords aromatic stabilization energy (ASE); criteria for aromaticity; density functional theory (DFT); exchange-correlation hybrid functional B3LYP.; HOMA parameter; mesoionic heterocycles; nucleus-independent chemical shifts (NICS); split-valence basis set 6-31G
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Correspondence Address Morzherin, Yu.Yu.; Ural Federal University Named after the First President of Russia B. N. Eltsin, 19 ul. Mira, 620002 Ekaterinburg, Russian Federation; email: yu.yu.morzherin@ustu.ru
CODEN RCBUE
Language of Original Document English
Abbreviated Source Title Russ. Chem. Bull.
Source Scopus