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科研机构
河南大学 [10]
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期刊论文 [10]
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2018 [1]
2017 [5]
2016 [2]
2015 [1]
2014 [1]
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内容类型:期刊论文
专题:河南大学
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The excited-state intramolecular proton transfer in N-H-type dye molecules with a seven-membered-ring intramolecular hydrogen bond: A theoretical insight
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2018, 卷号: 191, 页码: 421-426
作者:
Yuan, Huijuan[1]
;
Feng, Songyan[2]
;
Wen, Keke[3]
;
Guo, Xugeng[4]
;
Zhang, Jinglai[5]
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2019/12/23
ESIPT
TD-DFT
Topological analysis
Potential energy curve
Tunable excited-state intramolecular proton transfer reactions with N-H or O-H as a proton donor: A theoretical investigation
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 卷号: 187, 页码: 9-14
作者:
Li, Yuanyuan[1]
;
Wen, Keke[2]
;
Feng, Songyan[3]
;
Yuan, Huijuan[4]
;
An, Beibei[5]
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2019/12/23
ESIPT
Intramolecular hydrogen bond
DFT/TD-DFT
Topology analysis
Theoretical insights into the ultrafast excited-state intramolecular proton transfer (ESIPT) mechanism in a series of amide-based N-H center dot center dot center dot N hydrogen-bonding compounds
期刊论文
ORGANIC ELECTRONICS, 2017, 卷号: 45, 页码: 1-8
作者:
An, Beibei[1]
;
Feng, Songyan[2]
;
Wen, Keke[3]
;
Wu, Wenpeng[4]
;
Yuan, Huijuan[5]
收藏
  |  
浏览/下载:15/0
  |  
提交时间:2019/12/23
ESIPT
DET
TD-DFF
Topological analysis
Potential energy surface
Theoretical insights into the excited-state intramolecular proton transfer (ESIPT) mechanism in a series of amino-type hydrogen-bonding dye molecules bearing the 10-aminobenzo[h]quinoline chromophore
期刊论文
DYES AND PIGMENTS, 2017, 卷号: 141, 页码: 195-201
作者:
Zhu, Qiuling[1]
;
Wen, Keke[2]
;
Feng, Songyan[3]
;
Wu, Wenpeng[4]
;
An, Beibei[5]
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/23
ESIPT
DFT
TD-DFT
Topological analysis
Potential energy surface
Theoretical insight into the excited-state intramolecular proton transfer mechanisms of three amino-type hydrogen-bonding molecules
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2017, 卷号: 175, 页码: 36-42
作者:
An, Beibei[1]
;
Yuan, Huijuan[2]
;
Zhu, Qiuling[3]
;
Li, Yuanyuan[4]
;
Guo, Xugeng[5]
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2019/12/23
ESIPT
DFT/ID-DFT
Intramolecular hydrogen bond
Cis-trans isomerization
Potential energy curve
Computational studies on amino-type excited-state intramolecular proton transfer and subsequent cis-trans isomerisation reactions of three 2-(2 '-aminophenyl)benzothiazole derivatives
期刊论文
MOLECULAR PHYSICS, 2017, 卷号: 115, 期号: 3, 页码: 288-296
作者:
Zhu, Qiuling[1]
;
An, Beibei[2]
;
Yuan, Huijuan[3]
;
Li, Yuanyuan[4]
;
Guo, Xugeng[5]
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/12/23
ESIPT
DFT/TD-DFT
intramolecular hydrogen bond
cis-trans isomerisation
potential energy curve
Theoretical insights into excited-state intramolecular proton transfer in 1,8-dihydroxydibenzo[a,h]phenazine
期刊论文
MOLECULAR PHYSICS, 2016, 卷号: 114, 期号: 20, 页码: 2983-2992
作者:
Li, Yuanyuan[1]
;
Zhu, Qiuling[2]
;
An, Beibei[3]
;
Yuan, Huijuan[4]
;
Guo, Xugeng[5]
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/12/23
ESIPT
hydrogen bond
DFT/TD-DFT
CASSCF/CASPT2
CEPs
Theoretical studies on the mechanism of excited-state intramolecular proton transfer in 1,8-dihydroxydibenzo[a,c]phenazine
期刊论文
THEORETICAL CHEMISTRY ACCOUNTS, 2016, 卷号: 135, 期号: 3
作者:
Zhang, Jinglai[1]
;
Li, Yuanyuan[2]
;
Guo, Xugeng[3]
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2019/12/23
Ab initio calculations
Density functional theory
ESIPT mechanism
Constrained energy profiles
A CASSCF/CASPT2 Insight into Excited-State Intramolecular Proton Transfer of Four Imidazole Derivatives
期刊论文
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2015, 卷号: 36, 期号: 32, 页码: 2374-2380
作者:
Li, Yuanyuan[1]
;
Wang, Li[2]
;
Guo, Xugeng[3]
;
Zhang, Jinglai[4]
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/12/23
excited-state intramolecular proton transfer
ab initio calculations
substitution effect
CASSCF/CASPT2
Photoinduced excited state intramolecular proton transfer of 2-(2 '-hydroxyphenyl)phenanthro[9,10-d]oxazole: A comprehensive theoretical study
期刊论文
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2014, 卷号: 294, 页码: 14-19
作者:
Wang, Li[1]
;
Zhang, Yanxin[2]
;
Li, Yuanyuan[3]
;
He, Hongqing[4]
;
Zhang, Jinglai[5]
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2019/12/23
Excited state intramolecular proton transfer
Ab initio
Tautomerization
Surface crossing
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