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

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.