Revisiting the electronic excited-state hydrogen bonding dynamics of coumarin chromophore in alcohols: Undoubtedly strengthened not cleaved
作者： Y LIU , J DING , R LIU , D SHI , J SUN
DOI: 10.1016/J.JPHOTOCHEM.2008.10.016
关键词: Low-barrier hydrogen bond 、 Chemistry 、 Excited state 、 Solvent 、 Molecule 、 Chromophore 、 Computational chemistry 、 Hydrogen bond 、 Photochemistry 、 Intermolecular force 、 Time-dependent density functional theory
摘要: Abstract In the present work, electronic excited-state hydrogen bonding dynamics of coumarin chromophore in alcohols is revisited. The time-dependent density functional theory (TDDFT) method has been performed to investigate intermolecular between Coumarin 151 (C151) and methanol (MeOH) solvent excited state. Three types bonds can be formed hydrogen-bonded C151–(MeOH) 3 complex. We have demonstrated again that C151 molecules significantly strengthened upon photoexcitation electronically state chromophore. Our results are consistent with bond strengthening 102 alcoholic solvents, which for first time by Zhao et al. At same time, cleavage mechanism photoexcited chromophores proposed some other studies about undoubtedly excluded. Hence, we believe two contrary dynamic mechanisms states clarified here.
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