Structural and heat of formation studies of halogenated methyl hydro-peroxides
(EN)
Agnie M. Kosmas
(EN)
Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας
(EL)
Agnie M. Kosmas
(EN)
The computational characterization of a series of halomethyl hydro-peroxides, CHnX3 nOOH and the halomethyl haloperoxide isomeric structures, CHn+1X2 nOOX, (X = F, Cl, Br, I), is carried out using density functional theory techniques and ab initio electronic structure methods. The results show a considerable thermodynamic stability for some of these compounds and interesting structural trends and energy variations among the hydro-peroxides and between the hydro-peroxides and the haloperoxide isomers. The significant differences obtained in the relative stabilities and the heat of formation values for X = F to X = I and X = H, are discussed in terms of the induction effect of the halogen atoms present in the methylic group and the relative strength of the terminal O-X bond, X = F, Cl, Br, I, H, in correlation with the order of decreasing electronegativity.
(EN)
