Insight into the new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N '-bis(salicylidene)-p-phenylenediamine (p-BSP)
文献类型：期刊论文
| 作者 | Hao, Jiaojiao; Yang, Yang |
| 刊名 | CHEMICAL PHYSICS
 |
| 出版日期 | 2018-02-14 |
| 卷号 | 501页码:53-59 |
| 关键词 | Esipt Tddft Intramolecular Hydrogen Bond Potential Energy Surfaces Proton Transfer Mechanism |
| ISSN号 | 0301-0104 |
| DOI | 10.1016/j.chemphys.2017.11.019 |
| 文献子类 | Article |
| 英文摘要 | A new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N'-bis(salicylidene)-pphenylenediamine (p-BSP) including the single and double ESIPT processes has been proposed using the time-dependent density functional theory (TDDFT) method, which was clearly different from the one proposed previously (Ziolek et al., J. Phys. Chem. A. 2009, 113, 2854). By analyzing the bond lengths, bond angles and IR vibrational spectra, we determined that two intramolecular hydrogen bonds (IHBs) (O-1-H-2 ... N-3 and O-4-H-5 ... N-6) of p-BSP were strengthened in the S-1 state, which could facilitate the ESIPT process. Additionally, intramolecular charge transfer based on the frontier molecular orbitals (MOs) and the map of the electron density difference between the S-0 and S-1 states demonstrated the possibility of ESIPT reaction. To reveal the detailed ESIPT mechanism, we constructed potential energy surfaces (PESs) in the S-0 and S-1 states, and thus determined that the single and double ESIPT processes coexisted in the S-1 state. (C) 2017 Elsevier B.V. All rights reserved. |
| WOS关键词 | HYDROGEN-BONDING DYNAMICS ; THERMOCHROMIC SCHIFF-BASE ; SENSING MECHANISM ; TD-DFT ; ANISOTROPIC DIELECTRICS ; OPTICAL-PROPERTIES ; FLUORESCENCE ; TIME ; CHEMOSENSOR ; EMISSION |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000426452900007 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168696]  |
| 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, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Hao, Jiaojiao,Yang, Yang. Insight into the new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N '-bis(salicylidene)-p-phenylenediamine (p-BSP)[J]. CHEMICAL PHYSICS,2018,501:53-59. |
| APA | Hao, Jiaojiao,&Yang, Yang.(2018).Insight into the new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N '-bis(salicylidene)-p-phenylenediamine (p-BSP).CHEMICAL PHYSICS,501,53-59. |
| MLA | Hao, Jiaojiao,et al."Insight into the new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N '-bis(salicylidene)-p-phenylenediamine (p-BSP)".CHEMICAL PHYSICS 501(2018):53-59. |
入库方式： OAI收割
来源：大连化学物理研究所
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