Title of article
Self- and heteroassociates of cumyl hydroperoxide: FTIR-spectroscopy, chemometrics (factor analysis) and quantum chemical calculations
Author/Authors
Remizov، نويسنده , , A.B. and Kamalova، نويسنده , , D.I. and Skochilov، نويسنده , , R.A. and Semenov، نويسنده , , M.P.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2008
Pages
7
From page
52
To page
58
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.
Keywords
Conformation , Factor Analysis , Hydrogen bond , Infrared spectra , DFT calculation
Journal title
Journal of Molecular Structure
Serial Year
2008
Journal title
Journal of Molecular Structure
Record number
1965148
Link To Document