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Theoretical explorations about the excited state behaviors for two novel high efficient ESIPT compounds
Wang, Yusheng1; Yang, Guang2; Zhang, Qiaoli1; Song, Xiaoyan1; Yang, Dapeng1,3
Corresponding AuthorYang, Dapeng(dpyang_ncwu@163.com)
KeywordHydrogen bond Charge density difference ESIPT Potential energy curves
Source PublicationSTRUCTURAL CHEMISTRY
2018-12-01
ISSN1040-0400
DOI10.1007/s11224-018-1165-6
Volume29Issue:6Pages:1817-1823
WOS SubjectChemistry, Multidisciplinary ; Chemistry, Physical ; Crystallography
WOS Research AreaChemistry ; Crystallography
WOS KeywordINTRAMOLECULAR PROTON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; VIBRATIONAL DYNAMICS ; TRANSFER MECHANISM ; TD-DFT ; TDDFT ; SOLVATION
AbstractTwo high efficient excited state intramolecular proton transfer (ESIPT) compounds (i.e., 3-(5-([1,1-biphenyl]-4-yl)oxazol-2-yl)-4-(N,N-diphenylamino)-[1,1-biphenyl]-4-ol (1) and 4-(N,N-diphenylamino)-3-(5-(4-(diphenylamino)-[1,1-biphenyl]-4-yl)oxazol-2-yl)-5-methyl-[1,1-biphenyl]-4-ol (2)) are explored theoretically. Based on DFT and time-dependent DFT (TDDFT) methods, we investigate the hydrogen bonding interactions and ESIPT mechanism. Via B3LYP/TZVP/IEFPCM (toluene) theoretical level, we reappear the experimental steady-state spectra, which demonstrate that the theoretical manner is reasonable and effective. Based on reduced density gradient (RDG) versus sign((2)) analyses, we confirm intramolecular hydrogen bond for both 1-enol and 2-enol. Investigating geometrical parameters and infrared (IR) vibrational spectra, we verify the O-HN should be strengthened in the S-1 state for 1-enol and 2-enol systems. Exploring frontier molecular orbitals (MOs) and charge density difference (CDD) maps, we find charge redistribution provides the tendency of ESIPT. The constructed potential energy curves demonstrate that the proton transfer should happen in the S-1 state. Particularly, the low potential energy barriers of forward and backward ESIPT process for both 1 and 2 systems, the dynamical equilibrium could be verified, which means 1 and 2 systems should be potential for novel white light LEDs materials. This work not only explores and explains previous experimental phenomenon, but also makes a reasonable assignment about the ESIPT mechanism.
Language英语
WOS IDWOS:000451767200022
PublisherSPRINGER/PLENUM PUBLISHERS
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166569
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, Sch Math & Stat, Zhengzhou 450046, Henan, Peoples R China
2.Jiaozuo Univ, Basic Teaching Dept, Jiaozuo 454000, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Wang, Yusheng,Yang, Guang,Zhang, Qiaoli,et al. Theoretical explorations about the excited state behaviors for two novel high efficient ESIPT compounds[J]. STRUCTURAL CHEMISTRY,2018,29(6):1817-1823.
APA Wang, Yusheng,Yang, Guang,Zhang, Qiaoli,Song, Xiaoyan,&Yang, Dapeng.(2018).Theoretical explorations about the excited state behaviors for two novel high efficient ESIPT compounds.STRUCTURAL CHEMISTRY,29(6),1817-1823.
MLA Wang, Yusheng,et al."Theoretical explorations about the excited state behaviors for two novel high efficient ESIPT compounds".STRUCTURAL CHEMISTRY 29.6(2018):1817-1823.
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