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A theoretical study of the ESIPT mechanism of 3-hydroxyflavone derivatives: solvation effect and the importance of TICT for its dual fluorescence properties 期刊论文
ORGANIC CHEMISTRY FRONTIERS, 2019, 卷号: 6, 期号: 17, 页码: 3136-3143
Authors:  Qi, Yutai;  Lu, Meiheng;  Wang, Yi;  Tang, Zhe;  Gao, Ziqing;  Tian, Jing;  Fei, Xu;  Li, Yao;  Liu, Jianyong
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Investigation of the intramolecular hydrogen bonding interactions and excited state proton transfer mechanism for both Br-BTN and CN-BTN systems 期刊论文
RSC ADVANCES, 2019, 卷号: 9, 期号: 40, 页码: 23004-23011
Authors:  Yang, Dapeng;  Zhang, Qiaoli;  Song, Xiaoyan;  Zhang, Tianjie
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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
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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
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charge density difference  charge redistribution  ESIPT  intramolecular hydrogen bond  
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
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frontier molecular orbital  infrared spectra  intramolecular hydrogen bond  potential energy curves  proton transfer  
Theoretical explorations about the excited state behaviors for two novel high efficient ESIPT compounds 期刊论文
STRUCTURAL CHEMISTRY, 2018, 卷号: 29, 期号: 6, 页码: 1817-1823
Authors:  Wang, Yusheng;  Yang, Guang;  Zhang, Qiaoli;  Song, Xiaoyan;  Yang, Dapeng
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Hydrogen bond  Charge density difference  ESIPT  Potential energy curves  
Exploring and elaborating the excited state mechanism of a novel AIE material 2-(5-(4-carboxyphenyl)-2-hydroxyphenyl)benzothiazole 期刊论文
STRUCTURAL CHEMISTRY, 2018, 卷号: 29, 期号: 6, 页码: 1767-1773
Authors:  Zhang, Qiaoli;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhao, Jinfeng
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Intramolecular hydrogen bond  Frontier molecular orbital  Charge density difference  Excited state proton transfer  Transition state  
A detailed DFT/TDDFT study on excited-state intramolecular hydrogen bonding dynamics and proton-transfer mechanism of 2-phenanthro[9,10-d]oxazol-2-yl-phenol 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2018, 卷号: 31, 期号: 10, 页码: 8
Authors:  Zhang, Tianjie;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli;  Yang, Dapeng
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ESIPT  frontier molecular orbitals  infrared spectra  intramolecular hydrogen bond  
Conformational preferences and isomerization upon excitation/ionization of 2-methoxypyridine and 2-N-methylaminopyridine 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2018, 卷号: 20, 期号: 9, 页码: 6211-6226
Authors:  Dai, Wenshuai;  Liu, Sheng;  Zhang, Zhe;  Chi, Xiaoping;  Cheng, Min;  Du, Yikui;  Zhu, Qihe
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Elaborating a new excited state intramolecular proton transfer (ESPT) mechanism for a new pi-conjugated dye 2,2'-((5-(2-(4-methoxyphenyl) ethenyl)-benzene-1,1-diyl)-bis-(nitrilomethylylidene)-diphenol) 期刊论文
CANADIAN JOURNAL OF CHEMISTRY, 2018, 卷号: 96, 期号: 3, 页码: 351-357
Authors:  Yang, Dapeng;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli
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Esipt  Aim  Mos  Potential Energy Surfaces