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• W2053372029 abstract "Ab initio molecular orbital calculations have been performed on fluorine- and chlorine-substituted ethanes and radicals. The molecular equilibrium characteristics (energies, structural parameters and vibrational frequencies) of all the species were estimated at the MP2/6-311G** level of theory. A rigid harmonic oscillator model was used for the development of a data base for the ideal gas thermodynamic properties: Cp°, S°, − (G° − H0°)/T, ΔfH°, ΔfG° and log Kf, of the haloethanes and halomethyl radicals over a temperature range 0–1500 K. From the estimated enthalpies of formation at 298.15 K and 1 atm, bond dissociation energies for the homolytic cleavage of C–C bonds for the haloethanes were obtained. The results of the MP2/6-311G** calculations of the heats of formation at 298.15 K, ΔfH298.15K°, of the halogenated methyl radicals have been compared with those obtained using the CBS-RAD procedure and a modification of this called CBS-RAD(B3-LYP,B3-LYP). Finally, the influence of halogen substituents on reactivity has been interpreted in terms of polar and hyperconjugation effects." @default.
• W2053372029 created "2016-06-24" @default.
• W2053372029 creator A5044874853 @default.
• W2053372029 creator A5052727669 @default.
• W2053372029 date "2001-01-01" @default.
• W2053372029 modified "2023-09-23" @default.
• W2053372029 title "Ab initio studies of the gas-phase thermodynamic properties and bond dissociation energies for haloethanes and halomethyl radicals" @default.
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• W2053372029 doi "https://doi.org/10.1039/b005375i" @default.
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