Title

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.

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

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