Structural and heat of formation studies of halogenated methyl hydro-peroxides

 
This item is provided by the institution :
University of Ioannina
Repository :
Repository of UOI Olympias
see the original item page
in the repository's web site and access all digital files if the item*
share



2010 (EN)
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)

Computational characterization (EN)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

Chemical Physics (EN)

English

2010


Elsevier (EN)



*Institutions are responsible for keeping their URLs functional (digital file, item page in repository site)