Excited state proton transfer coupled with twisted intermolecular charge transfer for N,N-dimethylanilino-1,3-diketone in high polar acetonitrile solvent
文献类型：期刊论文
| 作者 | Zhao, Jinfeng; Yang, Yang |
| 刊名 | JOURNAL OF MOLECULAR LIQUIDS
 |
| 出版日期 | 2016-08-01 |
| 卷号 | 220页码:735-741 |
| 关键词 | Hydrogen Bond Esipt Tict Frontier Molecular Orbitals Potential Energy Surfaces |
| ISSN号 | 0167-7322 |
| DOI | 10.1016/j.molliq.2016.05.029 |
| 文献子类 | Article |
| 英文摘要 | In the present work, N,N-dimethylanilino-1,3-diketone (DMADK), a new chromophore of the unsymmetrically substituted 1,3-diketone [R Ghosh and D.K. Palit, Photochem. Photobiol. Sci. 12 (2013) 987-995], has been investigated about the excited state proton transfer (ESPT) based on the time-dependent density functional theory (TDDFT) method. The experimental UV/Vis and emission spectra are well reproduced by the calculated vertical excitation energies in the So and Si states. For the optimized Enol-B* structure, the twisted intermolecular charge transfer (TILT) process can be confirmed in the Si state. Hydrogen bond strengthening has been testified in the Si state based on comparing primary bond lengths and bond angles involved in the intramolecular hydrogen bond between the So state and the Si state. Furthermore, infrared spectra (IR) at the O-H stretching vibrational region and Molecular electrostatic potential surface (MEPS) based on our calculation also declare the phenomenon of hydrogen bond strengthening. The frontier molecular orbitals (MOs) analysis, MEPS, Mulliken's charge distribution analysis, Hirshfeld charge distribution analysis and Natural bond orbital (NBO) analysis methods manifest the intramolecular charge transfer, which reveals the tendency of excited state intramolecular proton transfer (ESIPT) process. The constructed PESs of both So and Si states demonstrate that ground state intramolecular proton transfer (GSIPT) as well as reversed GSIPT processes exists in the So state, and the ESIPT coupled with the TICT process can occur in the Si state rather than sequential ESIPT and TICT processes. (C) 2016 Published by Elsevier B.V. |
| WOS关键词 | DENSITY-FUNCTIONAL THEORY ; TD-DFT ; SENSING MECHANISM ; ELECTRON-TRANSFER ; ANISOTROPIC DIELECTRICS ; RAMAN-SPECTROSCOPY ; TRANSITION-STATES ; AB-INITIO ; FLUORESCENCE ; DYNAMICS |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000378953900093 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/170444]  |
| 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, Yang |
| 作者单位 | Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Liaoning, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhao, Jinfeng,Yang, Yang. Excited state proton transfer coupled with twisted intermolecular charge transfer for N,N-dimethylanilino-1,3-diketone in high polar acetonitrile solvent[J]. JOURNAL OF MOLECULAR LIQUIDS,2016,220:735-741. |
| APA | Zhao, Jinfeng,&Yang, Yang.(2016).Excited state proton transfer coupled with twisted intermolecular charge transfer for N,N-dimethylanilino-1,3-diketone in high polar acetonitrile solvent.JOURNAL OF MOLECULAR LIQUIDS,220,735-741. |
| MLA | Zhao, Jinfeng,et al."Excited state proton transfer coupled with twisted intermolecular charge transfer for N,N-dimethylanilino-1,3-diketone in high polar acetonitrile solvent".JOURNAL OF MOLECULAR LIQUIDS 220(2016):735-741. |
入库方式： OAI收割
来源：大连化学物理研究所
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