Aj. Colussi et Ma. Grela, THERMOCHEMICAL KINETICS OF BROMINE NITRATE, BROMINE NITRITE, HALOGEN HYDROPEROXIDES, DICHLORINE PENTOXIDE, PEROXYCARBOXYLIC ACIDS, AND DIACYL PEROXIDES, International journal of chemical kinetics, 30(1), 1998, pp. 41-45
Heats of formation of BrONO2, BrONO, BrOOH, FOOH, FOOCl, CF3C(O)OOH, H
C(O)OOH, CH3C(O)OOH, and [CH3C(O)O](2) are estimated from bond contrib
utions taken from I Phys. Chem., 100, 10150 (1996). They agree within
+/-2 kcal/mol with recent experimental or ab initio data. The resultin
g BDE(O-O) = 36 kcal/mol value in diacetyl peroxide requires the conce
rted assistance of exothermic C-C(O) weakening in the transition state
of its decomposition into Free radicals. It also implies the existenc
e of a previously unrecognized 12 kcal/mol nonbonded repulsion in acyl
anhydrides. The formation of chloryl chlorate with Delta H-f(O2ClOClO
2) = 50 kcal/mol, a marginally stable species toward dissociation into
(ClO3 + OClO), may account for observations made in the [O(P-3) f OCl
O] system at low temperatures. (C) 1998 John Wiley & Sons, Inc.