A detailed theoretical study on the excited-state hydrogen-bonding dynamics and the proton transfer mechanism for a novel white-light fluorophore
文献类型:期刊论文
作者 | Gao, Haiyan1; Yang, Guang2; Jia, Min1; Song, Xiaoyan1; Zhang, Qiaoli1; Yang, Dapeng1,3 |
刊名 | Journal of the chinese chemical society
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出版日期 | 2019 |
卷号 | 66期号:1页码:56-61 |
关键词 | Frontier molecular orbital Infrared spectra Intramolecular hydrogen bond Potential energy curves Proton transfer |
ISSN号 | 0009-4536 |
DOI | 10.1002/jccs.201800045 |
通讯作者 | Gao, haiyan(hygao0371@163.com) |
英文摘要 | In this work, density functional theory (dft) and time-dependent dft (tddft) methods were used to investigate the excited-state dynamics of the excited-state hydrogen-bonding variations and proton transfer mechanism for a novel white-light fluorophore 2-(4-[dimethylamino]phenyl)-7-hyroxy-6-(3-phenylpropanoyl)-4h-chromen-4-one (1). the methods we adopted could successfully reproduce the experimental electronic spectra, which shows the appropriateness of the theoretical level in this work. using molecular electrostatic potential (mep) as well as the reduced density gradient (rdg) versus the product of the sign of the second largest eigenvalue of the electron density hessian matrix and electron density (sign[(2)]), we demonstrate that an intramolecular hydrogen bond o1-h2 |
WOS关键词 | INTRAMOLECULAR CHARGE-TRANSFER ; FLUORESCENCE ; SOLVENT ; SINGLE ; GENERATION ; SOLVATION ; TDDFT |
WOS研究方向 | Chemistry |
WOS类目 | Chemistry, Multidisciplinary |
语种 | 英语 |
WOS记录号 | WOS:000459598500007 |
出版者 | WILEY-V C H VERLAG GMBH |
URI标识 | http://www.irgrid.ac.cn/handle/1471x/2372781 |
专题 | 大连化学物理研究所 |
通讯作者 | Gao, Haiyan |
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, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian, Peoples R China |
推荐引用方式 GB/T 7714 | Gao, Haiyan,Yang, Guang,Jia, Min,et al. A detailed theoretical study on the excited-state hydrogen-bonding dynamics and the proton transfer mechanism for a novel white-light fluorophore[J]. Journal of the chinese chemical society,2019,66(1):56-61. |
APA | Gao, Haiyan,Yang, Guang,Jia, Min,Song, Xiaoyan,Zhang, Qiaoli,&Yang, Dapeng.(2019).A detailed theoretical study on the excited-state hydrogen-bonding dynamics and the proton transfer mechanism for a novel white-light fluorophore.Journal of the chinese chemical society,66(1),56-61. |
MLA | Gao, Haiyan,et al."A detailed theoretical study on the excited-state hydrogen-bonding dynamics and the proton transfer mechanism for a novel white-light fluorophore".Journal of the chinese chemical society 66.1(2019):56-61. |
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来源:大连化学物理研究所
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