Knowledge Bank

We have carried out full structure determinations on several small hydrocarbon molecules with methyl groups using the ASED-MO method. Methyl rotational conformations are found to match experimental observations. $\alpha$-methyl C-H bonding was studied for each of the molecules. A correlation has been found between the radical energy level position of the unrelaxed fragment and the C-H bond strength as determined by overtone vibrational studies of Fang. et al. This correlation can be understood using a perturbation argument.