Structure and vibrational spectra of mononitroalkanes

dc.contributor.author	Shlyapochnikov V.
dc.contributor.author	Khrapkovskii G.
dc.contributor.author	Shamov A.
dc.date.accessioned	2018-09-17T21:17:42Z
dc.date.available	2018-09-17T21:17:42Z
dc.date.issued	2002
dc.identifier.issn	1066-5285
dc.identifier.uri	https://dspace.kpfu.ru/xmlui/handle/net/134798
dc.description.abstract	Structures and force fields for several mononitroalkane molecules were determined by ab initio quantum-chemical methods. The data obtained were used for calculation of the frequencies and modes of normal vibrations. Potentialities of different methods (RHF, MP2, and B3LYP) and basis sets for estimation of the structures and spectra were studied.
dc.relation.ispartofseries	Russian Chemical Bulletin
dc.subject	Force fields
dc.subject	Molecular structure
dc.subject	Mononitroalkanes
dc.subject	Quantum chemistry
dc.subject	Vibrational spectra
dc.title	Structure and vibrational spectra of mononitroalkanes
dc.type	Article
dc.relation.ispartofseries-issue	6
dc.relation.ispartofseries-volume	51
dc.collection	Публикации сотрудников КФУ
dc.relation.startpage	940
dc.source.id	SCOPUS10665285-2002-51-6-SID0036346716

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