A theoretical study of ROX (R=H, CH3; X=F, Cl, Br) enthalpies of formation, ionization potentials and fluoride affinities
Abstract
We report the results of a systematic Gaussian2 ab initio study of the ROX (R=H, CH3; X=F, Cl, Br) series. The calculated standard enthalpies of formation (ΔHf298K) provide the following estimates for the previously undetermined R=CH3 series; ΔHf=−94.9, −74.0, and −57.0 kJ mol−1 for X=F, Cl, and Br, respectively. The calculated ionization potentials (IP) provide an estimate of 10.24 eV for the previously undetermined IP of CH3OBr. The first determination of fluoride affinities for ROX species are presented and are shown to depend strongly on the orientation of the F−+ROX complex and on the identity of the halogen substituent.
Repository Citation
Messer, B.M. and M.J. Elrod, 1999. "A Theoretical Study of ROX (R=H, CH3; X=F, Cl, Br) Enthalpies of Formation, Ionization Potentials and Fluoride Affinities." Chemical Physics Letters 301(1-2): 10-18.
Publisher
Elsevier
Publication Date
2-1-1999
Publication Title
Chemical Physics Letters
Department
Chemistry and Biochemistry
Document Type
Article
DOI
10.1016/S0009-2614(98)01451-1
Language
English
Format
text
