Calorimetric and Computational Study of Enthalpy of Formation of Diperoxide of Cyclohexanone

Abstract

A thermochemical rather simple experimental technique is applied to determine the enthalpy of formation of Diperoxide of ciclohexanone. The study is complemented with suitable theoretical calculations at the semiempirical and ab initio levels. A particular satisfactory agreement between both ways is found for the ab initio calculation at the 6-311G basis This set level. Some possible extensions of the present procedure are pointed out.

A novel relationship between the radical-scavenging activity of flavonoids and enthalpy of formation revealed with Hartree–Fock computations and thermochemical deduction

“…Notwithstanding its natural limitations, Hartree-Fock is one of the most suitable and economical methods for a rather accurate estimation of change in enthalpy of formation. 24,25 The use of UHF gained impetus as its results were in line with the conclusions of the present study, which could be Figure 1 The formation of ortho-quinone derivatives of 3 ′ ,4 ′ -dihydroxyflavone (A) and 7,8-dihydroxyflavone (B) after the sequential abstraction of two phenolic hydrogen atoms. a ε 0 (ε 0 + H corr ), where ε 0 is the SCF and H corr is the 'thermal correction to enthalpy'; b Hartree; c kcal mol −1 ; C is the enthalpy change for interconversion of conformers; and H is the removal of a hydrogen atom; red and blue are the spin up and spin down regions, respectively.…”

Computation of the bond dissociation enthalpies and free energies of hydroxylic antioxidants using theab initioHartree–Fock method

“…This was owing to the fact that HF is one of the most suitable and economical methods for a rather accurate estimation of change in enthalpy of formation. 30,31 UHF in particular could even outperform some of the most widely employed correlated/perturbation corrected methods. 5 To demonstrate this in relation to the present work, let us compare the relative performance of UHF with those of other computational methods.…”