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• W2047521516 abstract "Reported here is a theoretical study of the entire series of bromomethanes (CH4-nBrn) and bromomethyl radicals (CH3-mBrm) establishing a self-consistent set of structural and thermodynamic information. Ab initio molecular orbital calculations were performed to compute equilibrium geometries for the molecules and radicals initially at the (U)HF/6-31G* and (R)HF/6-31G* levels, respectively, and then refined at the MP2/6-31G* level. Vibrational frequencies were determined for all species at the HF/6-31G* level and comparison with infrared measurements and matrix isolation studies is favorable. Electron correlation contributions were performed by single-point calculations using fourth-order Møller−Plesset perturbation theory for derived MP2/6-31G* geometries. Enthalpies of formation were obtained from a consideration of applicable isodesmic reactions using the derived MP4/6-31G**//MP2/6-31G* total energies in conjunction with experimentally established enthalpies of formation for CH3Br, CH4, and CH3•. The calculations predict the following standard enthalpies of formation in kilocalories per mole (at 298 K and 1 atm): CH2Br2, 1.07 ± 0.6; CHBr3, 12.16 ± 0.7; CBr4, 25.23 ± 0.8; CH2Br•, 41.63 ± 0.4; CHBr2•, 48.11 ± 0.6; and CBr3•, 55.36 ± 0.7. These data are then used to tabulate ΔH°f,T, ΔG°f,T, and Kf,T for all species over the temperature range 0−1500 K. Comparison is made to existing thermochemical data through calculation of C−H and C−Br bond dissociation energies." @default.
• W2047521516 created "2016-06-24" @default.
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• W2047521516 date "1998-07-01" @default.
• W2047521516 modified "2023-10-17" @default.
• W2047521516 title "Structures, Vibrational Frequencies, Thermodynamic Properties, and Bond Dissociation Energies of the Bromomethanes and Bromomethyl Radicals: an Ab Initio Study" @default.
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• W2047521516 doi "https://doi.org/10.1021/jp9817628" @default.
• W2047521516 hasPublicationYear "1998" @default.
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