Abstract
AbstractThe dynamics of excited‐state double proton transfer (ESDPT) depending on hydrogen bonding of water molecules to the mediating water were studied at the TD‐M06‐2X/6‐31+G(d, p) level. The additional H‐bonding accepting (aW) or donating (dW) water had an effect on the mechanism of ESDPT. The double proton transfer occurred in an asynchronous but concerted protolysis or solvolysis pattern dependence on the aW or dW, respectively. The aW or dW stabilized the corresponding protolysis or solvolysis mechanism, respectively. The extra aW and dW would increase the asynchronicity of proton transfer. The bridging water in ESDPT process needed only one single H‐bond accepting or donating solvent molecule relying on the protolysis or solvolysis mechanism energetically. The specific vibrational modes in the 7AIW‐aW, 7AIW‐dW, and 7AIW‐aW‐dW complexes red‐shifted due to aW or dW.
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