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Investigation on the excited state intramolecular proton transfer process for the novel 2-(3,5-dichloro-2-hydroxy-phenyl)-benzooxazole-5-carboxylicacid system 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 卷号: 32, 期号: 10, 页码: 9
Authors:  Gao, Haiyan;  Yang, Xiaohui;  Zhang, Tianjie;  Yang, Dapeng
Favorite  |  View/Download:0/0  |  Submit date:2019/12/02
charge density differences  charge redistribution  ESIPT  frontier molecular orbital  intramolecular hydrogen bond  
A TD-DFT investigation of the photo-induced excited state intramolecular proton transfer dynamics for the novel 5,5 '-(9,9-dihexyl-9H-fluorene-2,7-diyl)bis(2-benzo[d]thiazol-2-yl)phenol) system 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 页码: 7
Authors:  Yang, Dapeng;  Song, Xiaoyan;  Zhang, Tianjie;  Gao, Haiyan
Favorite  |  View/Download:2/0  |  Submit date:2019/12/02
charge density difference  dual hydrogen bonds  electronic densities  infrared vibrational spectra  potential energy surfaces  
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:5/0  |  Submit date:2019/06/20
frontier molecular orbital  infrared spectra  intramolecular hydrogen bond  potential energy curves  proton transfer