Excited-State Hydrogen Bonding Dynamics of Hydrogen-Bonded Clusters Formed by of Coumarin Derivatives in Aqueous Solution: A Time-Dependent Density Functional Theory Study
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- 作者：Mingzhen Zhang (1)
Changxin Zhao (1) zhaochangxin@126.com
Yi Wang (1) dlpu_wangyi@126.com - 关键词：Excited state – ; Hydrogen bond dynamics
- 刊名：Journal of Cluster Science
- 出版年：2012
- 出版时间：June 2012
- 年：2012
- 卷：23
- 期：2
- 页码：535-544
- 全文大小：383.8 KB
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- 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Catalysis
Inorganic Chemistry
Physical Chemistry - 出版者：Springer Netherlands
- ISSN：1572-8862
文摘
The time-dependent density functional theory and the density functional theory are used to investigate the nature of hydrogen bonds formed by the derivative of the coumarin (TFKC) and the water molecules. The ground-state geometry optimizations, electronic excited energies and corresponding oscillation strengths for the TFKC monomer, the hydrogen-bonded TFKC–Water (HBA) dimer, TFKC–Water (HBB) dimer and TFKC–2Water complex are calculated. We find that, upon photoexcitation, the weaker hydrogen bond in the ground state will be affected by the relatively large impact for TFKC in the water. For better understanding the properties of the hydrogen bonds in the excited states, the frontier molecular orbitals of the S0 and S1 states are shown, and we find the obvious electron density transitions form the water molecules to the TFKC monomer. The electron transfer is expected to be the reason the hydrogen bond dynamics happens.