| 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 | |
| 刊名 | Structural chemistry
 |
| 2018-12-01 | |
| 卷号 | 29期号:6页码:1817-1823 |
| 关键词 | Hydrogen bond Charge density difference Esipt Potential energy curves |
| ISSN号 | 1040-0400 |
| DOI | 10.1007/s11224-018-1165-6 |
| 通讯作者 | Yang, dapeng(dpyang_ncwu@163.com) |
| 英文摘要 | Two 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. |
| WOS关键词 | INTRAMOLECULAR PROTON-TRANSFER ; DENSITY-FUNCTIONAL THEORY ; VIBRATIONAL DYNAMICS ; TRANSFER MECHANISM ; TD-DFT ; TDDFT ; SOLVATION |
| WOS研究方向 | Chemistry ; Crystallography |
| WOS类目 | Chemistry, Multidisciplinary ; Chemistry, Physical ; Crystallography |
| 语种 | 英语 |
| 出版者 | SPRINGER/PLENUM PUBLISHERS |
| WOS记录号 | WOS:000451767200022 |
| 内容类型 | 期刊论文 |
| URI标识 | http://www.corc.org.cn/handle/1471x/2373044 |
| 专题 | 大连化学物理研究所 |
| 通讯作者 | Yang, Dapeng |
| 作者单位 | 1.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 |
| 推荐引用方式 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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