화학공학소재연구정보센터
Journal of Electroanalytical Chemistry, Vol.450, No.1, 13-20, 1998
Dissociative electron transfer to polyhalogen methanes CY3X (Y=H, F, Cl and Br, X=Cl and Br) in solvent : A semiempirical PM3 method study
The free energy curves for a carbon-chlorine and carbon-bromine bond in polyhalogen methane radical anions in a solvent were calculated by the semiempirical PM3 method. It was shown that the effect of solvation results in a noticeable change in the form of some gas phase curves. The anion states CH3Cl-., CH3Br-., CCl4-. are found to be unstable with respect to the breaking of the C-X bond in solvent, whereas other anion states are characterized by potential wells in these curves. Absolute potentials for the reactions CY3X(sol)+ e-(gas) -->CY3(sol)+ X-(sol) are calculated and compared with the values obtained by Eberson with the use of a thermochemical cycle procedure.