Excited-state diproton transfer in [2,2'-bipyridyl]-3,3'-diol: the mechanism is sequential, not concerted.
作者： Felix Plasser , Mario Barbatti , Adélia J. A. Aquino , Hans Lischka
DOI: 10.1021/JP9032172
关键词:
摘要: The excited-state mono- and diproton transfer has been investigated in the S1 state of [2,2′-bipyridyl]-3,3′-diol using quantum mechanical resolution-of-identity second-order approximate coupled-cluster (RI-CC2) time-dependent density functional theory (TDDFT) methods. Static investigation stationary points scans ππ* nπ* energy surfaces have performed. These calculations show that concerted proceeds along a ridge thus making this process highly unlikely since it will stabilize toward unsymmetrical monoproton transfer. A small barrier about 0.11 eV (RI-CC2 result) between diketo structures is obtained allowing rapid continuation proton to form. On-the-fly dynamics simulations performed at RI-CC2 level confirm picture. first step so fast (7 fs) probably cannot be resolved by experimental techniques. Important participation predicted. Th...
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