Quantum chemical calculations of the vibrational spectrum of aliphatic nitro compounds. Cluster analysis of torsion oscillations

dc.contributor.author	Shaikhullina R.
dc.contributor.author	Hrapkovsky G.
dc.contributor.author	Shaikhullina M.
dc.date.accessioned	2020-01-15T21:51:51Z
dc.date.available	2020-01-15T21:51:51Z
dc.date.issued	2019
dc.identifier.issn	1757-8981
dc.identifier.uri	https://dspace.kpfu.ru/xmlui/handle/net/156332
dc.description.abstract	© 2019 IOP Publishing Ltd. All rights reserved. The data of theoretical analysis of vibrational spectra in the long-wave range of different isomers of methyl nitrite, methyl, ethyl, n-propyl nitrate, as well as the electron density distribution obtained within the B3LYP Density Functional Theory method with the 6-31G(d) basis set are presented. The cluster analysis of charge distribution on carbon, oxygen, nitrogen atoms and torsion oscillation frequencies in the range of 10-400 cm-1 is carried out.
dc.relation.ispartofseries	IOP Conference Series: Materials Science and Engineering
dc.title	Quantum chemical calculations of the vibrational spectrum of aliphatic nitro compounds. Cluster analysis of torsion oscillations
dc.type	Conference Paper
dc.relation.ispartofseries-issue	1
dc.relation.ispartofseries-volume	570
dc.collection	Публикации сотрудников КФУ
dc.source.id	SCOPUS17578981-2019-570-1-SID85072059323

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Публикации сотрудников КФУ Scopus [24551]
Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.