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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
Xu, Lei1; Zhang, Tianjie1; Yang, Dapeng1,2; Zhang, Qiaoli1
Corresponding AuthorYang, Dapeng(dpyang_ncwu@163.com)
Keywordcharge redistribution ESDPT intramolecular hydrogen bonds IR vibrational spectra potential energy curves
Source PublicationJOURNAL OF THE CHINESE CHEMICAL SOCIETY
2019-07-29
ISSN0009-4536
DOI10.1002/jccs.201900202
Pages8
Funding ProjectNational Natural Science Foundation of China[11574083]
Funding OrganizationNational 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
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordINTRAMOLECULAR PROTON-TRANSFER ; HYDROGEN-BOND ; TRANSFER MECHANISMS ; DYE MOLECULES ; N-H ; PHOTOISOMERIZATION ; FLUOROPHORE ; CHEMISTRY ; CONTINUUM ; BEARING
AbstractIn 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.
Language英语
Funding OrganizationNational 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
WOS IDWOS:000479755500001
PublisherWILEY-V C H VERLAG GMBH
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/173535
Collection中国科学院大连化学物理研究所
Corresponding AuthorYang, Dapeng
Affiliation1.North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou, Henan, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian, Peoples R China
Recommended Citation
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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