A research on excited-state intramolecular proton-transfer mechanism of a new chemosensor
文献类型：期刊论文
| 作者 | Zheng, Rui2; Lv, Jian2; Yang, Dapeng2,3; Li, Peiying1; Wang, Yusheng2 |
| 刊名 | THEORETICAL CHEMISTRY ACCOUNTS
 |
| 出版日期 | 2016-02-02 |
| 卷号 | 135期号:2 |
| 关键词 | Hydrogen Bonding Esipt Electronic Spectra Potential Energy Curve |
| ISSN号 | 1432-881X |
| DOI | 10.1007/s00214-015-1802-8 |
| 文献子类 | Article |
| 英文摘要 | Based on the density functional theory (DFT) and time-dependent density functional theory (TDDFT), the excited-state intramolecular proton-transfer (ESIPT) mechanism of a new reported chromophore by Kim et al. (Sensors Actuators B Chem 206: 430-434, 2015) has been investigated theoretically. The calculated results of bond lengths and bond angles of hydrogen bond O-H ... N, the infrared vibrational spectra and the hydrogen bonding energies all demonstrated that the intramolecular hydrogen bond is strengthened in the first excited state. It is no denying the fact that our calculated results reproduced the experimental absorbance and fluorescence emission spectra well, which demonstrates that the TDDFT theory we adopted is reasonable and effective. From the analysis of frontier molecular orbitals, it is reasonable to suggest that the intramolecular charge-transfer nature of the excitation prompts the proton transfer giving rise to an ESPT reaction. The constructed potential energy curves of ground state and the first excited state based on keeping the O-H distance fixed from 0.993 to 2.343 angstrom have been used to illustrate the ESIPT process. A relative lower barrier of 4.17 kcal/mol in the first excited-state potential energy curve proved the ESIPT mechanism. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; CHARGE-TRANSFER ; SALICYLIC-ACID ; SPECTRAL PROPERTIES ; AB-INITIO ; DYNAMICS ; FLUORESCENCE ; PHOTOPHYSICS ; TEMPERATURE ; DERIVATIVES |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000371032600001 |
| 出版者 | SPRINGER |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/171282]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Yang, Dapeng |
| 作者单位 | 1.Luoyang Inst Sci & Technol, Coll Elect Engn & Automat, Luoyang 471023, Peoples R China 2.North China Univ Water Resources & Elect Power, Coll Math & Informat Sci, Zhengzhou 450045, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zheng, Rui,Lv, Jian,Yang, Dapeng,et al. A research on excited-state intramolecular proton-transfer mechanism of a new chemosensor[J]. THEORETICAL CHEMISTRY ACCOUNTS,2016,135(2). |
| APA | Zheng, Rui,Lv, Jian,Yang, Dapeng,Li, Peiying,&Wang, Yusheng.(2016).A research on excited-state intramolecular proton-transfer mechanism of a new chemosensor.THEORETICAL CHEMISTRY ACCOUNTS,135(2). |
| MLA | Zheng, Rui,et al."A research on excited-state intramolecular proton-transfer mechanism of a new chemosensor".THEORETICAL CHEMISTRY ACCOUNTS 135.2(2016). |
入库方式： OAI收割
来源：大连化学物理研究所
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