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

Autor:	D. I. Kamalova, A.B. Remizov, R.A. Skochilov, M.P. Semenov
Rok vydání:	2008
Předmět:	Quantum chemical Hydrogen bond Organic Chemistry Infrared spectroscopy Decane Analytical Chemistry Inorganic Chemistry Chemometrics chemistry.chemical_compound chemistry Computational chemistry Fourier transform infrared spectroscopy Spectroscopy Equilibrium constant Acetophenone
Zdroj:	Journal of Molecular Structure. 880:52-58
ISSN:	0022-2860
DOI:	10.1016/j.molstruc.2007.11.047
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::589162878ff387567cdd00fe6f25f55f https://doi.org/10.1016/j.molstruc.2007.11.047 Zobrazit plný text záznamu Full Text from ScienceDirect