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科研机构
厦门大学 [72]
内容类型
期刊论文 [68]
其他 [2]
学位论文 [2]
发表日期
2014 [7]
2013 [7]
2012 [1]
2011 [4]
2010 [8]
2009 [1]
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共72条,第1-10条
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专题:厦门大学
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Mechanism, Reactivity, and Selectivity in Rh(III)-Catalyzed Phosphoryl-Directed Oxidative C-H Activation/Cyclization: A DFT Study
期刊论文
http://dx.doi.org/10.1021/jo500616g, 2014
Liu, Liu
;
Wu, Yile
;
Wang, Tao
;
Gao, Xiang
;
Zhu, Jun
;
Zhao, Yufen
;
汪涛
;
朱军
;
赵玉芬
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/07/22
MOLECULAR-ORBITAL METHODS
DENSITY-FUNCTIONAL THEORY
GAUSSIAN-TYPE BASIS
CATALYZED INTRAMOLECULAR ARYLATION
PROTON-ABSTRACTION MECHANISM
POTENTIAL BASIS-SETS
ONE-POT SYNTHESIS
BOND ACTIVATION
POLARIZATION FUNCTIONS
ROOM-TEMPERATURE
Concerted or Stepwise Mechanism? New Insight into the Water-Mediated Neutral Hydrolysis of Carbonyl Sulfide
期刊论文
http://dx.doi.org/10.1021/jp5021559, 2014
Li, Xiao-Hong
;
Ren, Si-Jia
;
Wei, Xi-Guang
;
Zeng, Yi
;
Gao, Guo-Wei
;
Ren, Yi
;
Zhu, Jun
;
Lau, Kai-Chung
;
Li, Wai-Kee
;
朱军
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/07/22
REACTION-CENTER REHYBRIDIZATION
LOW-TEMPERATURE HYDROLYSIS
CONTINUUM MODEL-CALCULATIONS
AB-INITIO
ALUMINA CATALYSTS
COS HYDROLYSIS
SECONDARY-AMINES
FREE-ENERGY
GAS-PHASE
HYDRATION
Why does activation of the weaker C=S bond in CS2 by P/N-based frustrated lewis pairs require more energy than that of the C=O bond in CO2? A DFT study
期刊论文
http://dx.doi.org/10.1021/om5009346, 2014
An, Ke
;
Zhu, Jun
;
朱军
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2015/07/22
Activation analysis
Bond strength (chemical)
Carbon disulfide
Chemical activation
Mechanism of Lewis-acid-catalyzed intramolecular coupling of sp(3) C-H bond and alkene: A theoretical investigation
期刊论文
http://dx.doi.org/10.1142/S0219633614500151, 2014
Ye, Miaoqiang
;
Liu, Rongfu
;
Zeng, Hui
;
Tan, Kai
;
Lu, Xin
;
谭凯
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/07/22
FUNCTIONALIZATION
ACTIVATION
DENSITY
Hartree-Fock and density functional theory study of remote substituent effects on gas-phase heterolytic Fe-O and Fe-S bond energies of p-G-C6H4OFe(CO)(2)(eta(5)-C5H5) and p-G-C6H4SFe(CO)(2)(eta(5)-C5H5)
期刊论文
http://dx.doi.org/10.1002/poc.3252, 2014
Zeng, Qing
;
Li, Zucheng
;
Han, Daxiong
;
Dong, Ling
;
Zhai, Huaqiang
;
Liu, Bin
;
Bai, Genben
;
Zhang, Yujie
;
韩大雄
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2015/07/22
DISSOCIATION ENTHALPIES
ORGANOMETALLIC COMPOUNDS
THIOLATE COMPLEXES
C-H
PHOTOACOUSTIC CALORIMETRY
THEORETICAL APPROACH
MASS-SPECTROMETRY
BINDING-ENERGIES
METAL-COMPLEXES
PHENOXIDE IONS
Hartree-Fock and density functional theory study of remote substituent effects on gas-phase heterolytic Fe-O and Fe-S bond energies of p-G-C 6H4OFe(CO)2(η5-C 5H5) and p-G-C6H4SFe(CO) 2(η5-C5H5)
期刊论文
http://dx.doi.org/10.1002/poc.3252, 2014
Zeng, Qi
;
Li, Zucheng
;
Han, Daxiong
;
Dong, Ling
;
Zhai, Huaqiang
;
Liu, Bin
;
Bai, Genben
;
Zhang, Yujie
;
韩大雄
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/07/22
Bond strength (chemical)
Bromine
Carbon dioxide
Chlorine
Chlorine compounds
Density functional theory
Fluorine
Free energy
Organometallics
Quantum chemistry
邻-碳硼炔参与C-H键活化与官能化机理的理论研究
学位论文
2014, 2013
叶妙强
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2016/01/14
邻-碳硼炔
C(sp3)-H活化
DFT
氢迁移
o-carboryne
C(sp3)-H
DFT
H-transfer
General one-pot reductive gem-bis-alkylation of tertiary lactams/amides: Rapid construction of 1-azaspirocycles and formal total synthesis of (±)-cephalotaxine
期刊论文
http://dx.doi.org/10.1002/chem.201302096, 2013
Xiao, Kai-Jiong
;
Luo, Jie-Min
;
Xia, Xiao-Er
;
Wang, Yu
;
Huang, Pei-Qiang
;
黄培强
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/07/22
Alkylation
Covalent bonds
Nitrogen compounds
Organometallics
Reduction
Synthesis (chemical)
Microkinetics of steam methane reforming on platinum and rhodium metal surfaces
期刊论文
http://dx.doi.org/10.1016/j.jcat.2012.10.010, 2013
Zhu, T. W.
;
van Grootel, P. W.
;
Filot, I. A. W.
;
Sun, S. G.
;
van Santen, R. A.
;
Hensen, E. J. M.
;
孙世刚
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  |  
浏览/下载:1/0
  |  
提交时间:2013/12/12
Platinum
Steam reforming
CO formation
H2O dissociation
Surface topology
Density functional calculations
Microkinetic simulations
Synthesis, spectral, and structural characterizations of imidazole oxalato molybdenum(IV/V/VI) complexes
期刊论文
http://dx.doi.org/10.1039/c2dt31566a, 2013
Chen, Quan-Liang
;
Chen, Hong-Bin
;
Cao, Ze-Xing
;
Zhou, Zhao-Hui
;
周朝晖
;
曹泽星
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2013/12/12
X-RAY-STRUCTURE
CRYSTAL-STRUCTURE
MOFE-PROTEIN
HYDROTHERMAL SYNTHESIS
MOLECULAR-STRUCTURE
NMR-SPECTROSCOPY
FEMO-COFACTOR
NITROGENASE
CLUSTERS
LIGAND
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