Changes in the vibrational characteristics of substituted 1,2,4,5-tetrazines after complexation with 1,2,3-benzotriazole: A theoretical study / Ivshina N. N.,Bartashevich E. V.,Potemkin V. A.,Grishina M. A.,Ishmetova R. I.,Rusinov G. L.,Latosh N. I.,Slepukhin P. A.,Charushin V. N. // JOURNAL OF STRUCTURAL CHEMISTRY. - 2009. - V. 50, l. 6. - P. 1053-1058.

ISSN/EISSN:

0022-4766 / 1573-8779

Type:

Article

Abstract:

The complexation of 3,6-substituted 1,2,4,5-tetrazines with benzotriazole was studied theoretically based on the vibrational spectra. For model complexes, the energy was minimized by the geometrical parameters, and the spectral characteristics were calculated by the PM3 method. The shift of the bond vibration frequencies of the atoms involved in complexation after the formation of different various intermolecular contacts was determined. This made it possible to determine the type of intermolecular interaction and suggest the structures of the complexes.

Author keywords:

1,2,4,5-tetrazines; IR spectroscopy; stretching vibration frequencies; molecular co-crystals; hydrogen bond

DOI:

10.1007/s10947-009-0155-3

Web of Science ID:

ISI:000274300500006

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	DEC
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
EISSN	1573-8779
Research-Areas	Chemistry
Web-of-Science-Categories	Chemistry, Inorganic \& Nuclear; Chemistry, Physical
Author-Email	inn\_74@list.ru
ResearcherID-Numbers	Potemkin, Vladimir/Q-6008-2016 Grishina, Maria/C-6148-2015 Bartashevich, Ekaterina/B-2109-2014
ORCID-Numbers	Potemkin, Vladimir/0000-0002-5244-8718 Grishina, Maria/0000-0002-2573-4831 Bartashevich, Ekaterina/0000-0003-0424-6828
Funding-Acknowledgement	Russian Foundation for Basic Research {[}07-03-96112-r\_ ural\_a, 07-03-96113-r\_ural\_a]
Funding-Text	This work was financially supported by the Russian Foundation for Basic Research, grant Nos. 07-03-96112-r\_ ural\_a and 07-03-96113-r\_ural\_a .
Number-of-Cited-References	11
Usage-Count-Last-180-days	1
Usage-Count-Since-2013	3
Journal-ISO	J. Struct. Chem.
Doc-Delivery-Number	552NY