Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: a theoretical investigation
文献类型：期刊论文
| 作者 | Yang, Dapeng1,3; Yang, Guang2; Jia, Min1; Song, Xiaoyan1; Zhang, Qiaoli1; Zhang, Tianjie1 |
| 刊名 | Spectrochimica acta part a-molecular and biomolecular spectroscopy
 |
| 出版日期 | 2019-03-05 |
| 卷号 | 210页码:159-164 |
| ISSN号 | 1386-1425 |
| 关键词 | Dual intramolecular hydrogen bonds Steady state spectra Infrared vibrational spectra Frontier molecular orbital Charge density difference Potential energy surface |
| DOI | 10.1016/j.saa.2018.11.021 |
| 通讯作者 | Yang, dapeng(dpyang_ncwu@163.com) |
| 英文摘要 | A novel fluorescence molecule (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine (hmpm) has been explored theoretically in this present work. based on density functional theory (dft) and time-dependent density functional theory (tddft) methods, we investigate the excited state hydrogen bonding behaviors and excite state intramolecular proton transfer (esipt) process for hmpm molecule. via simulating the reduced density gradient (rdg) versus sign(lambda(2))rho, we firstly verify the double intramolecular hydrogen bonds (o1-h2...n3 and o4-h5...n6) for hmpm system. comparing with the changes about these two hydrogen bonds (i.e., bond distances, bond angles and infrared (ir) vibrational spectra), we find that they should be enhanced in the first excited state upon the photo-excitation. the shortened hydrogen bonding distance of h2...n3 and h5...n6 provide the possibility for esipt reaction. given the photo-excitation process, we confirm the charge redistribution around the hydrogen bonding moieties plays an important role as a driving force for the esipt process. further, via constructing s-0-state and s-1-state potential energy surfaces (pess), we confirm the excited state double proton transfer (esdpt) is excludable since the high optimized energy and high potential energy barrier. while the low potential barrier for excited state single proton transfer path results in the ultrafast esipt reaction, which explains why the initial hmpm fluorescence peak cannot be detected in previous experimental phenomenon. this work not only clarifies the excited state dynamical behavior for hmpm system, but also explains previous experimental phenomenon and attributions about steady state spectra. we hope this work can facilitate novel applications based on the novel hmpm system in future. (c) 2018 elsevier b.v. all rights reserved. |
| WOS关键词 | INTRAMOLECULAR CHARGE-TRANSFER ; SENSING MECHANISM ; SINGLE ; SOLVENT ; DERIVATIVES ; INSIGHTS ; SYSTEM ; POLAR ; TDDFT ; RELAY |
| WOS研究方向 | Spectroscopy |
| WOS类目 | Spectroscopy |
| 语种 | 英语 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| WOS记录号 | WOS:000456223400020 |
| URI标识 | http://www.irgrid.ac.cn/handle/1471x/2372904 |
| 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, Coll Phys & Elect, 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 | Yang, Dapeng,Yang, Guang,Jia, Min,et al. Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: a theoretical investigation[J]. Spectrochimica acta part a-molecular and biomolecular spectroscopy,2019,210:159-164. |
| APA | Yang, Dapeng,Yang, Guang,Jia, Min,Song, Xiaoyan,Zhang, Qiaoli,&Zhang, Tianjie.(2019).Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: a theoretical investigation.Spectrochimica acta part a-molecular and biomolecular spectroscopy,210,159-164. |
| MLA | Yang, Dapeng,et al."Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: a theoretical investigation".Spectrochimica acta part a-molecular and biomolecular spectroscopy 210(2019):159-164. |
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来源：大连化学物理研究所
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