Controlling Excited State Single versus Double Proton Transfer for 2,2 '-Bipyridyl-3,3 '-diol: Solvent Effect

Zhao Jinfeng; Liu Xiaoyan; Zheng Yujun

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Controlling Excited State Single versus Double Proton Transfer for 2,2 '-Bipyridyl-3,3 '-diol: Solvent Effect

机译：控制激发态单位对双质子转移2,2'-BiPyridyl-3,3'-二醇：溶剂效应

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In this work, we theoretically investigate the sequential excited state double proton transfer (ESDPT) mechanism of a representative intramolecular hydroxyl (OH)-type hydrogen molecule 2,2'-bipyridyl-3,3'-diol (BP(OH)(2)). We mainly adopt three kinds of different polar solvents (nonpolar cyclohexane (CYH), polar acetonitrile (ACN), and moderate chloroform (CHCl3)) to explore solvent effects on this system. Two intramolecular hydrogen bonds of BP(OH)(2) are testified to be strengthened in the S-1 state, which provides possibility for ESDPT process. Explorations of charge redistribution and potential energy surfaces (PESs) reveal ESDPT process. Searching transition state (TS) structures in different polar aprotic solvents, we successfully regulate and control the stepwise ESDPT behaviors of BP(OH)(2) through solvent polarity.

机译：在这项工作中，我们理论上地研究了代表性分子内羟基（OH）型氢分子2,2'-双吡啶基-3,3'-二醇（BP（OH）（2）的顺序激发态双质子转移（ESDPT）机制（2 ）））。我们主要采用三种不同的极性溶剂（非极性环己烷（CYH），极性乙腈（ACN）和中度氯仿（CHCL3）），以探讨该系统的溶剂效应。在S-1状态下证明了BP（OH）（2）的两个分子内氢键在S-1状态下加强，这提供了eSDPT过程的可能性。电荷再分配和潜在能源表面（PES）的探索揭示了ESDPT过程。在不同极性非质子溶剂中搜索过渡状态（TS）结构，我们通过溶剂极性成功调节并控制BP（OH）（2）的逐步ESDPT行为。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2017年第20期|共7页
作者
Zhao Jinfeng; Liu Xiaoyan; Zheng Yujun;
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Shandong Univ Sch Phys Jinan 250100 Peoples R China;

Shandong Univ Sch Phys Jinan 250100 Peoples R China;

Shandong Univ Sch Phys Jinan 250100 Peoples R China;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Controlling Excited State Single versus Double Proton Transfer for 2,2 '-Bipyridyl-3,3 '-diol: Solvent Effect [J] . Zhao Jinfeng, Liu Xiaoyan, Zheng Yujun The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2017,第20期

机译：控制激发态单位对双质子转移2,2'-BiPyridyl-3,3'-二醇：溶剂效应
2. ULTRAFAST SINGLE AND DOUBLE PROTON TRANSFER IN PHOTO-EXCITED [2,2'-BIPYRIDYL]-3,3'-DIOL [J] . Zhang H., Glasbeek M., Vandermeulen P. Chemical Physics Letters . 1996,第1a2期

机译：光激发的[2,2'-双吡啶] -3,3'-DIOL中的超快单质子传递
3. ULTRAFAST SINGLE AND DOUBLE PROTON TRANSFER IN PHOTO-EXCITED [2,2'-BIPYRIDYL]-3,3'-DIOL [J] . Zhang H., Glasbeek M., Vandermeulen P. Chemical Physics Letters . 1996,第1a2期

机译：光激发的[2,2'-双吡啶] -3,3'-DIOL中的超快单质子传递
4. Caught in the act: Excited-state Proton Transfer to the solvent followed in real time by non-linear THz spectroscopy [C] . C. Hoberg, T. Ockelmann, J. Shee, International Conference on Infrared, Millimeter, and Terahertz Waves . 2020

机译：陷入该法：激发 - 状态质子转移到溶剂上，通过非线性THz光谱实时地实时
5. Studies of excited state chemistry: Part 1. Hydrogen bonding and the potential for excited state proton transfer in pyridylpyrrole alcohol complexes. Part 2. The development and application of a chemiluminescent detection method for singlet oxygen. [D] . MacManus-Spencer, Laura Ann. 2005

机译：激发态化学的研究：第1部分。吡啶基吡咯醇复合物中的氢键和激发态质子转移的潜力。第2部分。单重态氧化学发光检测方法的开发和应用。
6. Elaboration and controlling excited state double proton transfer mechanism of 25-bis(benzoxazol-2-yl)thiophene-34-diol [O] . Jinfeng Zhao, Yujun Zheng -1

机译：25-双（苯并恶唑-2-基）噻吩-34-二醇的精细控制和激发态双质子转移机理
7. Ultrafast single and double proton transfer in photo-excited [2,2'-bipyridyl]-3,3'-diol. [O] . Zhang, H., van der Meulen, P., Glasbeek, M. 1996

机译：光激发的[2,2'-联吡啶基] -3,3'-二醇中的超快单质子和双质子转移。
8. Singlet Energy Transfer from the Charge-Transfer Excited State of Tris(2,2'-bipyridine)ruthenium(II) to Laser Dyes. [R] . Mandal, K., Pearson, T. D. L., Krug, W. P., 1983

机译：从三（2,2'-联吡啶）钌（II）的电荷转移激发态到激光染料的单重态能量转移。

Controlling Excited State Single versus Double Proton Transfer for 2,2 '-Bipyridyl-3,3 '-diol: Solvent Effect

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