On the fragmentation modes in PMO analyses

The molecular species 1,1- and 1,2-disubstituted alkenes have been used as model systems for a comparative discussion of the results obtained with quantitative orbital analyses using different fragmentation modes. It is shown that when indices of the overall energy effects are used, the results of a quantitative orbital analysis are independent of the chosen fragmentation mode. On the other hand, the results of such analysis can depend on the fragmentation mode when indices of partial energy effects are used.