Subject Area物理化学
Hydrogen Bonding Effects on the Photochemistry of Chromophores in Solution
Zhao GJ(赵广久); Han KL(韩克利)
Conference NameThe Third International Conference on Theoretical Chemical、Molecular Modeling and Life Sciences
Conference Date2007-10-11
Conference Place中国
Alternative Title氢键对液相大分子光化学的影响
Funding Organization烟台大学, 北京宏剑公司
AbstractIntermolecular hydrogen bonding, as a site-specific nteraction between hydrogen donor and acceptor molecules, is a very important type of solute-solvent interactions. It is central to the understanding of microscopic structure and function in many molecular systems, such as hydrogen-bonded water or alcohols networks, chromophores, proteins, and DNA building blocks of the life. Furthermore, it also plays an important role on the photochemistry of the hydrogen-bonded systems in their electronically excited states. In this chapter, we have reviewed our recent investigations about the hydrogen bonding effects on the photochemistry of chromophores in solution. The electronically excited states of chromophores were theoretically studied using the time-dependent density functional theory (TDDFT) method. At the same time, the infrared spectra in the ground state and electronically excited state of chromophores were also simulated. By monitoring the spectral shifts of some characterized vibrational modes involved in the formation of hydrogen bonds in different electronic states, it has been demonstrated for the first time that the intermolecular hydrogen bonds between chromophores and hydrogen donating solvents are significantly strengthened in the electronically excited state. This hydrogen bonding dynamics of photoexcited chromophores occurs on ultrafast timescales mainly set by vibrational motions of the hydrogen donor and acceptor groups, and it controls the excited-state dynamics of hydrogen-bonded complexes in a significant way. We have demonstrated that the radiationless deactivation via internal conversion (IC) from the fluorescent state to the ground state can be enhanced by the hydrogen bond strengthening in the excited state. The solute-solvent intermolecular photoinduced electron transfer (ET) reaction, which is facilitated by the hydrogen bond strengthening, has been proposed to account for the drastic fluorescence quenching behaviors of chromophores in alcoholic solvents. Moreover, the site-specific solvation dynamics can also be induced by the hydrogen bond strengthening in the electronically excited state.
Document Type会议论文
Corresponding AuthorHan KL(韩克利)
Recommended Citation
GB/T 7714
Zhao GJ,Han KL. Hydrogen Bonding Effects on the Photochemistry of Chromophores in Solution[C],2007:1/1.
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