Abstract
Abstract The glycine–(H 2 O) 2 cluster has been considered as a model for the study of the photochemistry of neutral and zwitterionic glycine in an aqueous environment. It has been found that the detachment of neutral NH 3 in the S 1 state of zwitterionic glycine leads in an essentially barrierless manner to a low-lying conical intersection of the S 1 and S 0 energy surfaces. This conical intersection can provide the mechanism for efficient radiationless deactivation of the excited state, leading to internal conversion or deamination (loss of ammonia). These results provide a mechanistic explanation of the high quantum yield of ammonia in the UV photolysis of non-aromatic amino acids in aqueous solution.
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