DICP OpenIR

Browse/Search Results:  1-7 of 7 Help

Filters    
Selected(0)Clear Items/Page:    Sort:
Theoretical insights into excited-state process for the novel 2,3-bis[(4-diethylamino-2-hydroxybenzylidene)amino]but-2-enedinitrile system 期刊论文
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2019, 页码: 8
Authors:  Xu, Lei;  Zhang, Tianjie;  Yang, Dapeng;  Zhang, Qiaoli
Favorite  |  View/Download:14/0  |  Submit date:2019/12/02
charge redistribution  ESDPT  intramolecular hydrogen bonds  IR vibrational spectra  potential energy curves  
A time-dependent density functional theory study on the excited state behavior of a novel T-2(OH)B molecule 期刊论文
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2019, 页码: 8
Authors:  Jia, Min;  Song, Xiaoyan;  Yang, Xiaohui;  Yang, Dapeng
Favorite  |  View/Download:12/0  |  Submit date:2019/12/02
charge distribution  ESIPT  intramolecular hydrogen bond  potential energy curve  
The investigation of proton transfer and fluorescence-sensing mechanisms of [2-(2-hydroxy-phenyl)-1H-benzoimidazol-5-yl]-phenyl-methanone 期刊论文
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2019, 卷号: 66, 期号: 6, 页码: 583-588
Authors:  Yang, Dapeng;  Zhao, Zhongjian;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli;  Zhang, Tianjie
Favorite  |  View/Download:13/0  |  Submit date:2019/12/02
deprotonation  fluoride-triggered fluorescence response  intra and interhydrogen bonds  potential energy curves  
Theoretical exploration about excited state proton transfer mechanism for a series of phenol-quinoline compounds 期刊论文
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2019, 卷号: 66, 期号: 4, 页码: 371-376
Authors:  Zhang, Tianjie;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Yang, Dapeng
Favorite  |  View/Download:19/0  |  Submit date:2019/06/25
ESIPT  intramolecular hydrogen bond  IR spectra  MOs  potential energy curves  
A detailed theoretical study on the excited-state hydrogen-bonding dynamics and the proton transfer mechanism for a novel white-light fluorophore 期刊论文
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2019, 卷号: 66, 期号: 1, 页码: 56-61
Authors:  Gao, Haiyan;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli;  Yang, Dapeng
Favorite  |  View/Download:13/0  |  Submit date:2019/06/20
frontier molecular orbital  infrared spectra  intramolecular hydrogen bond  potential energy curves  proton transfer  
Theoretical insights into the excited state intramolecular proton transfer mechanism for a novel 4-methoxy-3-hydroxyflavone system 期刊论文
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2018, 卷号: 65, 期号: 11, 页码: 1326-1332
Authors:  Wang, Yusheng;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Yang, Dapeng
Favorite  |  View/Download:11/0  |  Submit date:2019/06/20
charge redistribution  ESIPT  hydrogen bond  transition state  
A DFT/TDDFT Investigation of Excited State Dynamical Mechanism of (E)-1-((2,2-Diphenylhydrazono)methyl)naphthalen-2-ol 期刊论文
JOURNAL OF THE CHINESE CHEMICAL SOCIETY, 2017, 卷号: 64, 期号: 12, 页码: 1385-1391
Authors:  Yang, Dapeng;  Wu, Jingyuan;  Jia, Min;  Song, Xiaoyan
Favorite  |  View/Download:7/0  |  Submit date:2019/06/20
Electronic Spectra  Frontier Molecular Orbitals  Excited-state Intramolecular Proton Transfer  Potential Energy Surface