Excited‐state hydrogen bond strengthening of coumarin 153 in ethanol solvent: a TDDFT study |
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| Authors: | Jinmei Xu Junsheng Chen Shunle Dong Aiping Fu Hongliang Li Tianshu Chu |
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| Institution: | 1. College of Information Science and Engineering, Ocean University of China, Qingdao, China;2. State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, China;3. Institute for Computational Sciences and Engineering, Laboratory of New Fiber Materials and Modern Textile, The Growing Base for State Key Laboratory and College of Physics, College of Chemistry, Qingdao University, Qingdao, People's Republic of China |
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| Abstract: | So far, coumarin dyes have been extensively studied with various means to understand their photophysical behaviors and photochemical properties. Here, our performing time‐dependent density functional theory calculation is aimed at exploring the excited‐state hydrogen bonding dynamics of coumarin 153 (C153) in protic ethanol (EtOH) solvent. The calculated results suggest that the excited‐state hydrogen bond C?O?H?O between C?O group and O?H group in the C153‐EtOH complex is strengthened, and the S0 → S1 transition of the complex corresponds to the highest occupied molecular orbital (HOMO) hopping to the lowest unoccupied molecular orbital (LUMO). The excited‐state hydrogen bond strengthening has been further confirmed by its larger binding energy in the S1 state than in the S0 state. In addition, because of the formation of the hydrogen bond C?O?H?O, a red shift of about 7 nm occurs in the electronic spectra of the C153‐EtOH complex, which is in good accordance with the experiment result. Copyright © 2016 John Wiley & Sons, Ltd. |
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| Keywords: | coumarin C153 ethanol solvent excited state hydrogen bond time‐dependent density functional theory |
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