Abstract
A number of structures which may play a role in the thermal and triplet photochemistry of ethylene and propylene are calculated using ab initio methods. The energies and other properties obtained from these ab initio calculations are employed to calculate the heats of formation of the structures using the bond additivity correction (BAC) method of Carl Melius. Generally, the heats of formation appear to be accurate to within several kilocalories per mole, even for the triplet states and transition states encountered in this study. A final analysis reaches the conclusion that the triplet-sensitized photochemistries of ethylene and propylene occur through the hot ground states of these materials rather than through their respective triplet states.
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Schedule a callMore From: Journal of Photochemistry & Photobiology, A: Chemistry
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