Criteria for aromaticity of mesoionic heterocycles / Nein Yu I.,Morzherin Yu Yu // RUSSIAN CHEMICAL BULLETIN. - 2012. - V. 61, l. 6. - P. 1111-1116.

ISSN/EISSN:

1066-5285 / 1573-9171

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.

Author keywords:

mesoionic heterocycles; criteria for aromaticity; nucleus-independent chemical shifts (NICS); aromatic stabilization energy (ASE); HOMA parameter; split-valence basis set 6-31G{*}; density functional INDEPENDENT CHEMICAL-SHIFTS; GEOMETRIC CONTRIBUTIONS; RING HETEROCYCLES; INDEX; SYSTEMS; NICS; HETEROAROMATICITY; ANTIAROMATICITY; SEPARATION

DOI:

10.1007/s11172-012-0150-2

Web of Science ID:

ISI:000316288800009

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	JUN
Publisher	SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013 USA
Language	English
EISSN	1573-9171
Keywords-Plus	INDEPENDENT CHEMICAL-SHIFTS; GEOMETRIC CONTRIBUTIONS; RING HETEROCYCLES; INDEX; SYSTEMS; NICS; HETEROAROMATICITY; ANTIAROMATICITY; SEPARATION
Research-Areas	Chemistry
Web-of-Science-Categories	Chemistry, Multidisciplinary
Author-Email	yu.yu.morzherin@ustu.ru
ResearcherID-Numbers	Morzherin, Yury/M-7420-2013 Nein, Juliya/P-4340-2016
ORCID-Numbers	Morzherin, Yury/0000-0002-1333-6676 Nein, Juliya/0000-0003-0569-5713
Number-of-Cited-References	29
Usage-Count-Last-180-days	4
Usage-Count-Since-2013	35
Journal-ISO	Russ. Chem. Bull.
Doc-Delivery-Number	108JK