Self- and heteroassociates of cumyl hydroperoxide: FTIR-spectroscopy, chemometrics (factor analysis) and quantum chemical calculations

dc.contributor.author	Remizov A.
dc.contributor.author	Kamalova D.
dc.contributor.author	Skochilov R.
dc.contributor.author	Semenov M.
dc.date.accessioned	2018-09-18T20:05:16Z
dc.date.available	2018-09-18T20:05:16Z
dc.date.issued	2008
dc.identifier.issn	0022-2860
dc.identifier.uri	https://dspace.kpfu.ru/xmlui/handle/net/136381
dc.description.abstract	Self- and heteroassociation of cumyl hydroperoxide and acetophenone in n-decane solutions were studied by FTIR spectroscopy (3100-3700 cm-1, 298-358 K). To interpret spectroscopic data, the new approach of factor analysis was offered. Equilibrium constants and thermodynamic parameters of associate formation were determined. The DFT calculations of cumyl hydroperoxide conformations, their self- and heteroassociates were carried out. © 2007 Elsevier B.V. All rights reserved.
dc.relation.ispartofseries	Journal of Molecular Structure
dc.subject	Conformation
dc.subject	DFT calculation
dc.subject	Factor analysis
dc.subject	Hydrogen bond
dc.subject	Infrared spectra
dc.title	Self- and heteroassociates of cumyl hydroperoxide: FTIR-spectroscopy, chemometrics (factor analysis) and quantum chemical calculations
dc.type	Article
dc.relation.ispartofseries-issue	1-3
dc.relation.ispartofseries-volume	880
dc.collection	Публикации сотрудников КФУ
dc.relation.startpage	52
dc.source.id	SCOPUS00222860-2008-880-13-SID43249099845

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