Abstract
The mechanistic aspects of the photo induced reactions of gaseous amyl nitrite have been investigated using ab initio calculations. We show that the C 5H 11O–NO bond dissociation mechanism is different on the S 1 and S 2 surfaces, respectively. The subsequent conformational changes in the ground state 1-pentoxy radical involves several barriers. Interestingly, we show that the intramolecular 1,5-H transfer in the 1-pentoxy radical proceeds in the opposite direction on the S 1 state compared to the S 0 reaction. Moreover, the results show that the excited state reaction of the alkoxy radical may be a proton transfer that proceeds on a repulsive surface.
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