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A theoretical study on a series of polycyclic conjugated hydrocarbons-dinaphthobenzo[1,2:4,5]dicyclobutadienes with tunable charge transport properties by controlling [N]phenylenes and (anti)aromaticity 期刊论文
JOURNAL OF MATERIALS CHEMISTRY C, 2019, 卷号: 7, 期号: 22, 页码: 6721-6727
Authors:  Yin, Hang;  Zheng, Daoyuan;  Qiao, Yan;  Chen, Xiaofang
Favorite  |  View/Download:2/0  |  Submit date:2019/07/26
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:3/0  |  Submit date:2019/06/20
charge redistribution  ESIPT  intramolecular hydrogen bond  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:3/0  |  Submit date:2019/06/25
ESIPT  intramolecular hydrogen bond  IR spectra  MOs  potential energy curves  
TDDFT study on aluminum and fluoride dual-sensing mechanism of a Schiff-Base sensor 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 卷号: 211, 页码: 44-51
Authors:  Liu, Dong;  Wang, Jie-Ping;  Li, Guang-Yue;  Zhou, Can-Hua
Favorite  |  View/Download:5/0  |  Submit date:2019/06/20
Sensor  Fluorescence  Excited state  TICT  ESPT  
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  
The theoretical study about the ESIPT mechanism for 2,4-bis(benzooxazol-2 '-yl)hydroquinone: Single or double? 期刊论文
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 卷号: 32, 期号: 3, 页码: 8
Authors:  Hao, Jiaojiao;  Yang, Yang
Favorite  |  View/Download:4/0  |  Submit date:2019/06/20
double  ESIPT mechanism  intramolecular hydrogen bond  single  TDDFT  
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  
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
Favorite  |  View/Download:7/0  |  Submit date:2019/06/20
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
Favorite  |  View/Download:3/0  |  Submit date:2019/06/20
frontier molecular orbital  infrared spectra  intramolecular hydrogen bond  potential energy curves  proton transfer