PREDICTION OF METHYL C-H BOND DISSOCIATION ENERGIES BY DENSITY FUNCTIONAL THEORY CALCULATIONS

Bond dissociation energies [ED 298(R –H) = ΔrH 298°] for a series of 15 substituted methane derivatives have been determined by density functional theory (DFT) calculations using the B3LYP functionals on the 6-31G(d,p) basis set. The averages of the experimental data were satisfactorily reproduced with a mean (signed) error of -0.2 kcal mol-1 (1 cal = 4.184 J) and an rms deviation of 2.2 kcal mol-1.

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