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Theoretical insights into excited-state process for the novel 2,3-bis[(4-diethylamino-2-hydroxybenzylidene)amino]but-2-enedinitrile system

文献类型：期刊论文

作者Xu, Lei2; Zhang, Tianjie2; Yang, Dapeng1,2; Zhang, Qiaoli2
刊名JOURNAL OF THE CHINESE CHEMICAL SOCIETY
出版日期2019-07-29
页码8
关键词charge redistribution ESDPT intramolecular hydrogen bonds IR vibrational spectra potential energy curves
ISSN号0009-4536
DOI10.1002/jccs.201900202
通讯作者Yang, Dapeng(dpyang_ncwu@163.com)
英文摘要In this present work, we clarify the excited-state intramolecular proton transfer (ESIPT) mechanism for 2,3-bis[(4-diethylamino-2-hydroxybenzylidene)amino]but-2-enedinitrile (BDABE) system. We present the fact that excited-state single proton transfer can occur along with one hydrogen bond, even though BDABE form consists of two intramolecular hydrogen bonds. Based on the density functional theory and time-dependent density functional theory methods, we theoretically investigate and elaborate the excited-state intramolecular dual hydrogen-bonding interactions. By simulating the electrostatic potential surface, we verify the formation of dual intramolecular hydrogen bonds for BDABE molecule in the S-0 state. Furthermore, comparing the primary bond lengths and bond angles as well as the infrared vibrational spectra, we find that the double hydrogen bonds should be strengthened in the S-1 state. When it comes to photoexcitation process, we discover the charge redistribution around hydrogen bonding moieties. The increased electronic density around proton acceptor plays the important roles in strengthening hydrogen bonds and in facilitating ESIPT reaction. In view of the possible ESIPT reaction paths (i.e., stepwise and synchronization double proton transfer) for BDABE molecule, we explored the S-0-state and S-1-state potential energy curves. This work explains experimental results and further clarifies the excited-state behaviors for BDABE system.
WOS关键词INTRAMOLECULAR PROTON-TRANSFER ; HYDROGEN-BOND ; TRANSFER MECHANISMS ; DYE MOLECULES ; N-H ; PHOTOISOMERIZATION ; FLUOROPHORE ; CHEMISTRY ; CONTINUUM ; BEARING
资助项目National Natural Science Foundation of China[11574083]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000479755500001
出版者WILEY-V C H VERLAG GMBH
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
源URL[http://cas-ir.dicp.ac.cn/handle/321008/173534]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Yang, Dapeng
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian, Peoples R China
2.North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou, Henan, Peoples R China
推荐引用方式
GB/T 7714		 Xu, Lei,Zhang, Tianjie,Yang, Dapeng,et al. Theoretical insights into excited-state process for the novel 2,3-bis[(4-diethylamino-2-hydroxybenzylidene)amino]but-2-enedinitrile system[J]. JOURNAL OF THE CHINESE CHEMICAL SOCIETY,2019:8.
APA Xu, Lei,Zhang, Tianjie,Yang, Dapeng,&Zhang, Qiaoli.(2019).Theoretical insights into excited-state process for the novel 2,3-bis[(4-diethylamino-2-hydroxybenzylidene)amino]but-2-enedinitrile system.JOURNAL OF THE CHINESE CHEMICAL SOCIETY,8.
MLA Xu, Lei,et al."Theoretical insights into excited-state process for the novel 2,3-bis[(4-diethylamino-2-hydroxybenzylidene)amino]but-2-enedinitrile system".JOURNAL OF THE CHINESE CHEMICAL SOCIETY (2019):8.

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来源：大连化学物理研究所

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