THEORETICAL STRUCTURAL AND RELATIVE STABILITY STUDIES OF ISOMERIC AND CONFORMERIC FORMS OF XOOY PEROXIDES (X=H, CH_3, Cl, Br, I, Y= Cl, Br)

摘要

Ab initio quantum mechanical studies are carried out for the conformeric and isomeric forms of several chlorine and bromine peroxides, XOOC1 and XOOBr, (X=H, CH_3, Cl, Br, I) of interest in stratospheric halogen chemistry. The calculations indicate interesting trends in the nature of halogen-oxygen bonding. In particular both the halogen-oxygen bond distances and the relative stability ordering results show a notable dependence on the ionic character of the bond and the electronegativity of X fragment.