KMS of Xinjiang Astronomical Observatory, CAS
| Tactfully regulating the ESIPT mechanism of novel benzazolyl-4-quinolones fluorophore by atomic electronegativity | |
| Zhang, Qingqing1; Li, Shun1; Yuan, Saifei1; Qiu, Xiaole1; Yang, Chuan-Lu2,3 | |
| 2025-02-01 | |
| Source Publication | CHEMICAL PHYSICS
 |
| ISSN | 0301-0104 |
| Volume | 590Pages:112545 |
| Contribution Rank | 3 |
| Abstract | 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. |
| Keyword | Atomic electronegativity Excited state intramolecular proton transfer Hydrogen bond Potential energy curve Energy barrier |
| DOI | 10.1016/j.chemphys.2024.112545 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Keyword | INTRAMOLECULAR PROTON-TRANSFER ; GAUSSIAN-BASIS SETS ; EXCITED-STATE ; DERIVATIVES ; FLUORESCENCE ; PHOTOPHYSICS ; INHIBITORS ; QUINOLONE ; SOLVENT ; LI |
| Funding Project | 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 Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| WOS ID | WOS:001371404100001 |
| Publisher | ELSEVIER |
| Funding Organization | 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 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.xao.ac.cn/handle/45760611-7/7292 |
| Collection | 中国科学院新疆天文台 |
| Corresponding Author | Zhang, Qingqing; Yang, Chuan-Lu |
| Affiliation | 1.Weifang Univ, Sch Phys & Elect Informat, Weifang 261061, Peoples R China 2.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China 3.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China |
| Corresponding Author Affilication | Xinjiang Astronomical Observatory, Chinese Academy of Sciences |
| Recommended Citation 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. |
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| Zhang-2025-Tactfully（3069KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Application Full Text | |
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