Tactfully regulating the ESIPT mechanism of novel benzazolyl-4-quinolones fluorophore by atomic electronegativity
文献类型：期刊论文
| 作者 | Zhang, Qingqing3; Li, Shun3; Yuan, Saifei3; Qiu, Xiaole3; Yang, Chuan-Lu1,2 |
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 2025-02-01 |
| 卷号 | 590页码:112545 |
| 关键词 | Atomic electronegativity Excited state intramolecular proton transfer Hydrogen bond Potential energy curve Energy barrier |
| ISSN号 | 0301-0104 |
| DOI | 10.1016/j.chemphys.2024.112545 |
| 产权排序 | 3 |
| 英文摘要 | The effects of atomic electronegativity (O, S and Se) on the excited state intramolecular proton transfer (ESIPT) behavior of fluorescent benzazolyl-4-quinolones derivatives have been investigated theoretically. Analysis of structure parameters and infrared vibrational spectra indicate that the intramolecular hydrogen bonds (O1-H1 & ctdot;N1) are gradually strengthened in the first (S1) excited state as the atomic electronegativity diminishes (O -* S -* Se). The topological parameters, reduced density gradient (RDG) scatter plots and interaction region indicator (IRI) isosurface further confirm our results. The energy gap of molecular orbitals reflect that the less atomic electronegativity prompt greater excited state reactivity. In addition, the constructed potential energy curves (PECs) reveal that Se substituent has lower potential barrier (0.42 kcal/mol), which is more likely to accelerate the occurrence of ESIPT process. These results show that the atomic electronegativity helps to regulate the ESIPT process, which will pave the way for the design and synthesis of ESIPT-based fluorophores in future. |
| WOS关键词 | INTRAMOLECULAR PROTON-TRANSFER ; GAUSSIAN-BASIS SETS ; EXCITED-STATE ; DERIVATIVES ; FLUORESCENCE ; PHOTOPHYSICS ; INHIBITORS ; QUINOLONE ; SOLVENT ; LI |
| 资助项目 | Doctoral Research Start-up Fund of Weifang University[2024BS07] ; Weifang Science and Technology Development Plan Foundation[2023GX014] ; Excellent Youth Innovation Team Project of Shandong Higher Education Institutions[2023KJ286] ; National Natural Science Foundation of China[12374232] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:001371404100001 |
| 出版者 | ELSEVIER |
| 资助机构 | Doctoral Research Start-up Fund of Weifang University ; Weifang Science and Technology Development Plan Foundation ; Excellent Youth Innovation Team Project of Shandong Higher Education Institutions ; National Natural Science Foundation of China |
| 源URL | [http://ir.xao.ac.cn/handle/45760611-7/7291]  |
| 专题 | 研究单元未命名 |
| 通讯作者 | Zhang, Qingqing; Yang, Chuan-Lu |
| 作者单位 | 1.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China 2.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China 3.Weifang Univ, Sch Phys & Elect Informat, Weifang 261061, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, Qingqing,Li, Shun,Yuan, Saifei,et al. Tactfully regulating the ESIPT mechanism of novel benzazolyl-4-quinolones fluorophore by atomic electronegativity[J]. CHEMICAL PHYSICS,2025,590:112545. |
| APA | Zhang, Qingqing,Li, Shun,Yuan, Saifei,Qiu, Xiaole,&Yang, Chuan-Lu.(2025).Tactfully regulating the ESIPT mechanism of novel benzazolyl-4-quinolones fluorophore by atomic electronegativity.CHEMICAL PHYSICS,590,112545. |
| MLA | Zhang, Qingqing,et al."Tactfully regulating the ESIPT mechanism of novel benzazolyl-4-quinolones fluorophore by atomic electronegativity".CHEMICAL PHYSICS 590(2025):112545. |
入库方式： OAI收割
来源：新疆天文台
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。