Ab initio studies of the gas-phase thermodynamic properties and bond dissociation energies for haloethanes and halomethyl radicals

ADRIANA C. OLLETA AND SILVIA I. LANE

ROYAL SOC CHEMISTRY

Año: 2001 vol. 3 p. 811 - 811

font face="YMath-Pack-Two" size="1"> Ab initio molecular orbital calculations have been performed on Ñuorine- 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