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The thermochemistry of polyoxides and polyoxy radicals
Author(s) -
Francisco J. S.,
Williams I. H.
Publication year - 1988
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/kin.550200605
Subject(s) - thermochemistry , chemistry , mndo , standard enthalpy of formation , additive function , bond dissociation energy , radical , dissociation (chemistry) , computational chemistry , thermodynamics , standard enthalpy change of formation , molecule , organic chemistry , mathematical analysis , physics , mathematics
A new estimate is derived for the group additivity contribution ΔH ƒ ∘[O—(O) 2 ] = 55 ± 6 kJ mol −1 , based upon recent experimental data, which enables heats of formation and bond dissociation energies to be estimated for species RO n R and RO n ¨ (R = H, CH 3 , and CF 3 ). Semi‐empirical MNDO calculated heats of formation, for these species, provide independent support for the new thermochemical estimates. The results are also consistent with other theoretical and experimental evidence.