Theoretical study of the excited‐state double proton transfer in the (3‐methyl‐7‐azaindole)‐(7‐azaindole) heterodimer |
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Authors: | Xue‐Fang Yu Shohei Yamazaki Tetsuya Taketsugu |
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Institution: | Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060‐0810, Japan |
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Abstract: | Excited‐state double proton transfer (ESDPT) in the (3‐methyl‐7‐azaindole)‐(7‐azaindole) heterodimer is theoretically investigated by the long‐range corrected time‐dependent density functional theory method and the complete‐active‐space second‐order perturbation theory method. The calculated potential energy profiles exhibit a lower barrier for the concerted mechanism in the locally excited state than for the stepwise mechanism through the charge‐transfer state. This result suggests that the ESDPT in the isolated heterodimer is likely to follow the former mechanism, as has been exhibited for the ESDPT in the homodimer of 7‐azaindole. © 2012 Wiley Periodicals, Inc. |
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Keywords: | excited‐state proton transfer 7‐azaindole heterodimer reaction path concerted vs stepwise |
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