DICP OpenIR

Browse/Search Results:  1-10 of 11 Help

Filters    
Selected(0)Clear Items/Page:    Sort:
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  
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:8/0  |  Submit date:2019/06/20
Hydrogen bonds  ESIPT  Configuration twisting  Potential energy curves  Fluorescence  
The theoretical study of excited-state intramolecular proton transfer of 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 卷号: 183, 页码: 37-44
Authors:  Lan, Rui-Fang;  Yang, Yun-Fan;  Ma, Yan-Zhen;  Li, Yong-Qing
Favorite  |  View/Download:32/0  |  Submit date:2017/10/29
Theoretical investigation on ESIPT mechanism of a new fluorescent sensor in different solvents 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2016, 卷号: 159, 页码: 30-34
Authors:  Yang, Dapeng;  Zheng, Rui;  Wang, Yusheng;  Lv, Jian
Favorite  |  View/Download:1/0  |  Submit date:2019/06/20
Hydrogen Bonding  Esipt  Frontier Molecular Orbitals  Electronic Spectra  Potential Energy Curves  
A DFT/TDDFT investigation of the excited state proton transfer reaction of fisetin chromophore 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 卷号: 151, 页码: 368-374
Authors:  Yang, Dapeng;  Zhao, Jinfeng;  Zheng, Rui;  Wang, Yusheng;  Lv, Jian
Favorite  |  View/Download:101/0  |  Submit date:2015/11/17
Hydrogen Bonding  Esipt  Frontier Molecular Orbitals  Electronic Spectra  Potential Energy Curves  
TDDFT study on the excited-state proton transfer of 8-hydroxyquinoline: Key role of the excited-state hydrogen-bond strengthening 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2015, 卷号: 139, 页码: 49-53
Authors:  Lan, Sheng-Cheng;  Liu, Yu-Hui
Favorite  |  View/Download:18/0  |  Submit date:2015/11/17
Hydrogen Bond  Time-dependent Density Functional Theory  Excited-state Intramolecular Proton Transfer  Internal Conversion  
Intermolecular hydrogen bond and twisted intramolecular charge transfer in excited state of fast violet B (FVB) in methanol solution 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 卷号: 125, 期号: 1, 页码: 67
Authors:  Chai S(柴硕);  Shu-LinCong
Adobe PDF(1014Kb)  |  Favorite  |  View/Download:29/15  |  Submit date:2015/11/16
A DFT/TD-DFT study of thiazolidinedione derivative in dimethylformamide: Cooperative roles of hydrogen bondings;electronic and vibrational spectra 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 卷号: 125, 期号: 1, 页码: 131
Authors:  Wang DD(王丹丹);  Lv R(吕锐);  Yuan MH(袁明虎);  Fu AP(傅爱萍);  Chu TS(楚天舒)
Adobe PDF(1385Kb)  |  Favorite  |  View/Download:30/16  |  Submit date:2015/11/16
Intermolecular hydrogen bond and twisted intramolecular charge transfer in excited state of fast violet B (FVB) in methanol solution 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2014, 卷号: 125, 页码: 67-72
Authors:  Chai, Shuo;  Cong, Shu-Lin
Favorite  |  View/Download:21/0  |  Submit date:2015/11/17
Twisted Intramolecular Charge Transfer  Intermolecular Hydrogen Bond  Excited State Dynamics  Time-dependent Density Functional Theory