中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 大连化学物理研究所
  3. 中国科学院大连化学物理研究所
Investigation of the intramolecular hydrogen bonding interactions and excited state proton transfer mechanism for both Br-BTN and CN-BTN systems

文献类型：期刊论文

作者Yang, Dapeng1,2; Zhang, Qiaoli1; Song, Xiaoyan1; Zhang, Tianjie1
刊名RSC ADVANCES
出版日期2019-08-01
卷号9期号:40页码:23004-23011
DOI10.1039/c9ra04258j
通讯作者Yang, Dapeng(dpyang_ncwu@163.com)
英文摘要In the present work, two novel Br-BTN and CN-BTN compounds have been investigated theoretically. We in-depth explore the excited state hydrogen bonding interactions and the excited state intramolecular proton transfer (ESIPT) behaviors for the Br-BTN and CN-BTN system. We firstly verify the formation of hydrogen bond effects of O-HMIDLINE HORIZONTAL ELLIPSISN based on reduced density gradient (RDG) versus sign(lambda(2))rho. The simulated primary bond lengths and bond angles as well as infrared (IR) vibrational spectra reveal that the hydrogen bond O-HMIDLINE HORIZONTAL ELLIPSISN should be strengthened in the excited state. Combining the frontier molecular orbital (MO) investigations, we infer that the charge transfer phenomenon (from HOMO to LUMO) around hydrogen bonding moieties reveals the tendency of ESIPT reaction. Particularly, the increased electronic densities around proton acceptor atoms facilitate attracting a hydrogen proton, which plays a decisive role in opening the ESIPT reaction. Via constructing potential energy curves in both S-0 and S-1 states, the ultrafast ESIPT process can be verified which explains previous experimental characteristics. Furthermore, via searching the transition state (TS) structure and constructing the intrinsic reaction coordinate (IRC) reaction path, we check and confirm the ESIPT mechanism for both Br-BTN and CN-BTN systems. We sincerely hope that our theoretical work could guide novel applications based on Br-BTN and CN-BTN compounds in future.
WOS关键词TD-DFT ; MOLECULAR-STRUCTURE ; TRANSFER DYNAMICS ; ESIPT MECHANISM ; CHARGE-TRANSFER ; SINGLE ; SOLVENTS
资助项目Key Scientific Research Project of Colleges and Universities of Henan Province of China[18A140023]
WOS研究方向Chemistry
语种英语
WOS记录号WOS:000478628600026
出版者ROYAL SOC CHEMISTRY
资助机构Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China ; Key Scientific Research Project of Colleges and Universities of Henan Province of China
源URL[http://cas-ir.dicp.ac.cn/handle/321008/173868]  
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.North China Univ Water Resources & Elect Power, Coll Phys & Elect, Zhengzhou 450046, Henan, Peoples R China
2.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		 Yang, Dapeng,Zhang, Qiaoli,Song, Xiaoyan,et al. Investigation of the intramolecular hydrogen bonding interactions and excited state proton transfer mechanism for both Br-BTN and CN-BTN systems[J]. RSC ADVANCES,2019,9(40):23004-23011.
APA Yang, Dapeng,Zhang, Qiaoli,Song, Xiaoyan,&Zhang, Tianjie.(2019).Investigation of the intramolecular hydrogen bonding interactions and excited state proton transfer mechanism for both Br-BTN and CN-BTN systems.RSC ADVANCES,9(40),23004-23011.
MLA Yang, Dapeng,et al."Investigation of the intramolecular hydrogen bonding interactions and excited state proton transfer mechanism for both Br-BTN and CN-BTN systems".RSC ADVANCES 9.40(2019):23004-23011.

入库方式： OAI收割

来源：大连化学物理研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。