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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  
Theoretical insights into excited-state intramolecular and multiple intermolecular hydrogen bonds in 2-(2-Hydroxy-phenyl)-4(3H)-quinazolinone 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 卷号: 207, 页码: 61-67
Authors:  Liu, Li-Yan;  Wu, Shuai-Shuai;  Yu, Jie;  Chai, Shuo;  Cong, Shu-Lin
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Hydrogen bonds  ESIPT  Configuration twisting  Potential energy curves  Fluorescence  
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  
Glutathione sensing mechanism of a fluorescent probe: Excited state intramolecular proton transfer and photoinduced electron transfer 期刊论文
JOURNAL OF LUMINESCENCE, 2018, 卷号: 204, 页码: 642-648
Authors:  Li, Yang;  Zhao, Jin-Feng;  Chu, Tian-Shu
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Fluorescent probe  Density functional theory  Excited state intramolecular proton transfer  Photoinduced electron transfer  Intramolecular charge transfer  
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  
Theoretical insights into the ESIPT process for pi-conjugated benzimidazole compounds 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2018, 卷号: 31, 期号: 11, 页码: 7
Authors:  Wang, Yusheng;  Yang, Guang;  Yang, Dapeng
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electronic spectra  frontier molecular orbital  potential energy curves  TDDFT  
Elaborating the excited state behavior of 2-(4-N,N-dimethylaminophenyl)-imidazo[4,5-c]pyridine coupling with methanol solvent 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2018, 卷号: 31, 期号: 3
Authors:  Yang, Dapeng;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli
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Electronic Spectra  Hydrogen Bond  Ir Spectra  Potential Energy Curves  
Reconsideration of the Detection and Fluorescence Mechanism of a Pyrene-Based Chemosensor for TNT 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2018, 卷号: 122, 期号: 5, 页码: 1400-1405
Authors:  Lu, Meiheng;  Zhou, Panwang;  Ma, Yinhua;  Tang, Zhe;  Yang, Yanqiang;  Han, Keli
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Theoretical investigation of twisted charge-transfer-promoted intramolecular proton transfer in the excited state of 4 '-dimethylaminoflavonol in a highly polar solvent 期刊论文
JOURNAL OF LUMINESCENCE, 2018, 卷号: 194, 页码: 785-790
Authors:  Tang, Zhe;  Yang, Yunfan;  Yang, Yi;  Wang, Yi;  Tian, Jing;  Fei, Xu
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Excited-state Intramolecular Proton Transfer  Hydrogen Bond  Twisted Intramolecular Charge Transfer  Reduced Density Gradient  Potential-energy Curve  
Exploring excited-state proton transfer mechanism for 9,10-dihydroxybenzo[h]quinolone 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2018, 卷号: 31, 期号: 2
Authors:  Yang, Dapeng;  Wu, Jingyuan;  Dong, Hao;  Jia, Min;  Song, Xiaoyan
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Frontier Molecular Orbital  Potential Energy Curves  Proton Transfer