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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:0/0  |  Submit date:2019/12/02
charge density difference  dual hydrogen bonds  electronic densities  infrared vibrational spectra  potential energy surfaces  
Theoretical elaboration about the excited state dynamical behaviors for a novel fluorescent sensor 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 卷号: 32, 期号: 5, 页码: 7
Authors:  Zhang, Tianjie;  Zhang, Qiaoli;  Lu, Xuemei;  Jia, Min;  Song, Xiaoyan;  Yang, Dapeng
Favorite  |  View/Download:5/0  |  Submit date:2019/06/20
charge redistribution  ESIPT  intramolecular hydrogen bond  potential energy curves  
Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: A theoretical investigation 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 卷号: 210, 页码: 159-164
Authors:  Yang, Dapeng;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli;  Zhang, Tianjie
Favorite  |  View/Download:2/0  |  Submit date:2019/06/20
Dual intramolecular hydrogen bonds  Steady state spectra  Infrared vibrational spectra  Frontier molecular orbital  Charge density difference  Potential energy surface  
Insights into the excited state dynamical process for 3-hydroxy-2-(5-(5-(5-(3-hydroxy-4-oxo-4H-chromen-2-yl)thiophen-2-yl)thiophen-2-yl)thiophen-2-yl)-4H-chromen-4-one 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 卷号: 32, 期号: 3, 页码: 8
Authors:  Wang, Yusheng;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli;  Yang, Dapeng
Favorite  |  View/Download:4/0  |  Submit date:2019/06/20
charge density difference  charge redistribution  ESIPT  intramolecular hydrogen bond  
The excited state hydrogen bond and proton transfer mechanism of a novel dye CS-Azine 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 卷号: 32, 期号: 2, 页码: 8
Authors:  Jia, Min;  Yang, Guang;  Song, Xiaoyan;  Zhang, Qiaoli;  Yang, Dapeng
Favorite  |  View/Download:1/0  |  Submit date:2019/06/20
charge redistribution  intramolecular hydrogen bond  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:4/0  |  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:3/0  |  Submit date:2019/06/20
charge redistribution  ESIPT  hydrogen bond  transition state