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In a series of TD-DFT calculations we have investigated the homolytic cleavage of N–Cl and C–Cl bonds in protonated and neutral aliphatic amines on the ground- and excited-state potential energy surfaces. Our focus is to address the possibility of ultrafast bond breakage and the further processes that the resulting N and C based radicals can undergo. The S 1 n→σ * states of the N-chloro-amines...
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