A theoretical study of ROX (R=H, CH3; X=F, Cl, Br) enthalpies of formation, ionization potentials and fluoride affinities

Title:
A theoretical study of ROX (R=H, CH3; X=F, Cl, Br) enthalpies of formation, ionization potentials and fluoride affinities
Authors:
Messer, Benjamin M.; Elrod, Matthew J.
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.
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
DATE ISSUED:
1999-02
Department:
Chemistry
Type:
article
PUBLISHED VERSION:
10.1016/S0009-2614(98)01451-1
PERMANENT LINK:
http://hdl.handle.net/11282/309799

Full metadata record

DC FieldValue Language
dc.contributor.authorMesser, Benjamin M.en_US
dc.contributor.authorElrod, Matthew J.en_US
dc.date.accessioned2013-12-23T16:18:09Zen
dc.date.available2013-12-23T16:18:09Zen
dc.date.issued1999-02en
dc.identifier.citationMesser, 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.en_US
dc.identifier.issn0009-2614en_US
dc.identifier.urihttp://hdl.handle.net/11282/309799en
dc.description.abstractWe 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.en_US
dc.language.isoen_USen_US
dc.publisherElsevieren_US
dc.identifier.doi10.1016/S0009-2614(98)01451-1en_US
dc.subject.departmentChemistryen_US
dc.titleA theoretical study of ROX (R=H, CH3; X=F, Cl, Br) enthalpies of formation, ionization potentials and fluoride affinitiesen_US
dc.typearticleen_US
dc.identifier.journalChemical Physics Lettersen_US
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