C–H bond activation over metal oxides: A new insight into the dissociation kinetics from density functional theory

Hui-Ying Li; Yang-Long Guo; Yun Guo; Guan-Zhong Lu; P. Hu

doi:10.1063/1.2832324

C–H bond activation over metal oxides: A new insight into the dissociation kinetics from density functional theory

The Journal of Chemical Physics ◽

10.1063/1.2832324 ◽

2008 ◽

Vol 128 (5) ◽

pp. 051101 ◽

Cited By ~ 30

Author(s):

Hui-Ying Li ◽

Yang-Long Guo ◽

Yun Guo ◽

Guan-Zhong Lu ◽

P. Hu

Keyword(s):

Density Functional Theory ◽

Metal Oxides ◽

Density Functional ◽

Bond Activation ◽

Dissociation Kinetics ◽

Functional Theory ◽

Insight Into

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DENSITY FUNCTIONAL THEORY INSIGHT INTO Eu(III) AND Am(III) COMPLEXES WITH TWO 2,6-DICARBOXYPYRIDINE DIAMIDE-TYPE LIGANDS

Журнал структурной химии ◽

10.15372/jsc20170405 ◽

2017 ◽

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Insight Into

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Mechanistic insights into α-branched amines formation with pivalic acid assisted C−H bond activation catalysed by Cp*Rh complexes

Dalton Transactions ◽

10.1039/d1dt01890f ◽

2021 ◽

Author(s):

Rongrong Li ◽

Xinzheng Yang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bond Activation ◽

Pivalic Acid ◽

Activation Mechanism ◽

Functional Theory ◽

Density Functional Theory Computations ◽

Reaction Energies

Density functional theory computations revealed a pivalic acid assisted C−H bond activation mechanism for rhodium catalyzed formation of α-branched amines with C−C and C−N bond couplings. The reaction energies of...

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Insight into the dissociation mechanism of ethanol molecule over the nano-aluminum surface: a density functional theory study

Journal of Materials Science ◽

10.1007/s10853-021-06417-9 ◽

2021 ◽

Author(s):

Chaoyue Xie ◽

Yunlan Sun ◽

Baozhong Zhu ◽

Peng Guo ◽

Jianzhong Liu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Aluminum Surface ◽

Density Functional Theory Study ◽

Functional Theory ◽

Ethanol Molecule ◽

Dissociation Mechanism ◽

Insight Into

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Insight into the structure of the heulandite-type zeolite containing aromatic compounds using periodic density functional theory

Materials Today Communications ◽

10.1016/j.mtcomm.2021.102028 ◽

2021 ◽

Vol 26 ◽

pp. 102028

Author(s):

Fajar I. Pambudi ◽

Niko Prasetyo

Keyword(s):

Density Functional Theory ◽

Aromatic Compounds ◽

Density Functional ◽

Functional Theory ◽

Type Zeolite ◽

Insight Into

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Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study

Journal of Molecular Modeling ◽

10.1007/s00894-016-3074-1 ◽

2016 ◽

Vol 22 (9) ◽

Cited By ~ 2

Author(s):

Clorice R. Reinhardt ◽

Tanner C. Jaglinski ◽

Ashly M. Kastenschmidt ◽

Eun H. Song ◽

Adam K. Gross ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hydride Transfer ◽

Transfer Reactions ◽

Density Functional Theory Study ◽

Functional Theory ◽

Kinetics And Thermodynamics ◽

Hydride Transfer Reactions ◽

Insight Into

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A density functional theory insight into the structure and reactivity of diphenyltin(IV) derivative of glycylphenylalanine

Main Group Metal Chemistry ◽

10.1515/mgmc-2016-0009 ◽

2016 ◽

Vol 39 (3-4) ◽

Author(s):

Sandeep Pokharia ◽

Rachana Joshi ◽

Mamta Pokharia ◽

Swatantra Kumar Yadav ◽

Hirdyesh Mishra

Keyword(s):

Density Functional Theory ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Density Functional ◽

Functional Theory ◽

Insight Into

AbstractThe quantum-chemical calculations based on density functional theory (DFT) have been performed on the diphenyltin(IV) derivative of glycyl-phenylalanine (H

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Density Functional Theory Study of Cu-ZSM-5-Catalyzed C–H Bond Activation: The Importance of Active Centers

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b08137 ◽

2018 ◽

Vol 122 (50) ◽

pp. 28645-28651 ◽

Cited By ~ 2

Author(s):

Xin Liu ◽

Jie Zhang ◽

Chongpin Huang ◽

Xiuliang Sun

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Bond Activation ◽

Density Functional Theory Study ◽

Active Centers ◽

Functional Theory

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Insight into the multicomponent reaction mechanisms of prop-2-en-1-amine and ethyl propiolate with alloxan derivative: A density functional theory study

Chemical Physics Letters ◽

10.1016/j.cplett.2010.06.039 ◽

2010 ◽

Vol 495 (1-3) ◽

pp. 33-39 ◽

Cited By ~ 9

Author(s):

Dongzhen Sun ◽

Yanyan Zhu ◽

Donghui Wei ◽

Cong Zhang ◽

Wenjing Zhang ◽

...

Keyword(s):

Density Functional Theory ◽

Multicomponent Reaction ◽

Reaction Mechanisms ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Insight Into

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Insight into interaction properties between mercury and lead cations with chitosan and chitin: Density functional theory studies

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2018.06.010 ◽

2018 ◽

Vol 1138 ◽

pp. 99-106 ◽

Cited By ~ 2

Author(s):

S. Jeremić ◽

T.H. Tran ◽

Z. Marković ◽

T.C. Ngo ◽

D.Q. Dao

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Insight Into

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Insight into the structure and morphology of Run clusters on Co(111) and Co(311) surfaces

Catalysis Science & Technology ◽

10.1039/c8cy00463c ◽

2018 ◽

Vol 8 (10) ◽

pp. 2728-2739 ◽

Cited By ~ 6

Author(s):

Lili Liu ◽

Mengting Yu ◽

Qiang Wang ◽

Bo Hou ◽

Yan Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Density Functional ◽

Fischer Tropsch ◽

Functional Theory ◽

Fischer Tropsch Synthesis ◽

Structure And Morphology ◽

Growth Modes ◽

Ru Promoter ◽

Insight Into

The adsorption configurations, growth modes and morphology of a Ru promoter under the approximate conditions of cobalt catalyzed Fischer–Tropsch synthesis (FTS) were investigated by density functional theory (DFT) calculations.

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