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

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...

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Published in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 121; no. 20; pp. 4002 - 4008
Main Authors:	Zhao, Jinfeng, Liu, Xiaoyan, Zheng, Yujun
Format:	Journal Article
Language:	English
Published:	United States American Chemical Society 25-05-2017
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Abstract	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 S1 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.
AbstractList	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) ). We mainly adopt three kinds of different polar solvents (nonpolar cyclohexane (CYH), polar acetonitrile (ACN), and moderate chloroform (CHCl )) to explore solvent effects on this system. Two intramolecular hydrogen bonds of BP(OH) are testified to be strengthened in the S 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) through solvent polarity. 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 S1 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. 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 S1 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.
Author	Zhao, Jinfeng Zheng, Yujun Liu, Xiaoyan
AuthorAffiliation	School of Physics
AuthorAffiliation_xml	– name: School of Physics
Author_xml	– sequence: 1 givenname: Jinfeng surname: Zhao fullname: Zhao, Jinfeng – sequence: 2 givenname: Xiaoyan surname: Liu fullname: Liu, Xiaoyan – sequence: 3 givenname: Yujun orcidid: 0000-0001-9974-2917 surname: Zheng fullname: Zheng, Yujun email: yzheng@sdu.edu.cn
BackLink	https://www.ncbi.nlm.nih.gov/pubmed/28471672$$D View this record in MEDLINE/PubMed
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Title	Controlling Excited State Single versus Double Proton Transfer for 2,2′-Bipyridyl-3,3′-diol: Solvent Effect
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