Initiation of petroleum formation and antioxidant function - a DFT study of sulfursulfur bond dissociation enthalpies

2007 ◽  
Vol 20 (10) ◽  
pp. 754-763 ◽  
Author(s):  
Lu-Feng Zou ◽  
Kuang Shen ◽  
Yao Fu ◽  
Qing-Xiang Guo
Keyword(s):  
Dft Study ◽  
Bond Dissociation ◽  
Antioxidant Function ◽  
Sulfur Bond

scholarly journals The C-H Bond Dissociation Enthalpies and Estimation of the Kinetics of Hydrogen Abstraction by OH radical for Fluorinated Formates: A DFT Study

2001 ◽  
Vol 2 ◽  
pp. 45-51 ◽  
Author(s):  
Shingo Urata ◽  
Tadafumi Uchimaru ◽  
Asit K. Chandra ◽  
Akira Takada ◽  
Akira Sekiya
Keyword(s):  
Hydrogen Abstraction ◽  
Dft Study ◽  
Oh Radical ◽  
Bond Dissociation ◽  
Kinetics Of

Novel Intramolecular CAryl–S Bond Activation by an Electron Rich, Ring-Expanded-NHC-Rh centre: A Combined Experimental and DFT Study

2011 ◽  
Vol 64 (8) ◽  
pp. 1141 ◽  
Author(s):  
Abeer Binobaid ◽  
Kingsley J. Cavell ◽  
Mikhail S. Nechaev ◽  
Benson M. Kariuki
Keyword(s):  
Bond Activation ◽  
Reaction Pathway ◽  
Heterocyclic Carbenes ◽  
Dft Study ◽  
Dft Studies ◽  
X Ray ◽  
Carbene Complex ◽  
Donor Capacity ◽  
Insight Into ◽  
Sulfur Bond

The reaction of (o-MeSPh)-N-functionalized tetrahydropyrimidinium salts with KN(SiMe3)2 and [Rh(COD)Cl]2 in THF leads to the formation of a novel dimeric RhIII bis-carbene complex. The reaction involves the unexpected cleavage/oxidative addition of the aryl-sulfur bond to give dimeric metallated RhIII with bridging MeS< moieties. This unusual reaction is probably a consequence of the sterically imposing structure and strong donor capacity of ring-expanded N-heterocyclic carbenes (RE-NHCs). An X-ray structure of the [(Ph,DIPP-NHC)Rh(Cl)(SMe)2] product complex has been obtained, and DFT studies were undertaken to gain an insight into the reaction pathway.

A DFT study of bond dissociation energies of several alkyl nitrate and nitrite compounds

2008 ◽  
Vol 854 (1-3) ◽  
pp. 76-80 ◽  
Author(s):  
Xiao-Hong Li ◽  
Zheng-Xin Tang ◽  
Abraham F. Jalbout ◽  
Xian-Zhou Zhang ◽  
Xin-Lu Cheng
Keyword(s):  
Dft Study ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Alkyl Nitrate ◽  
Nitrate And Nitrite

scholarly journals A DFT Study of R−X Bond Dissociation Enthalpies of Relevance to the Initiation Process of Atom Transfer Radical Polymerization

2003 ◽  
Vol 36 (22) ◽  
pp. 8551-8559 ◽  
Author(s):  
Malcolm B. Gillies ◽  
Krzysztof Matyjaszewski ◽  
Per-Ola Norrby ◽  
Tomislav Pintauer ◽  
Rinaldo Poli ◽  
...  
Keyword(s):  
Atom Transfer Radical Polymerization ◽  
Radical Polymerization ◽  
Dft Study ◽  
Atom Transfer ◽  
Bond Dissociation ◽  
Initiation Process

The DFT study on Rh–C bond dissociation enthalpies of (iminoacyl)rhodium(III)hydride and (iminoacyl)rhodium(III)alkyl

2019 ◽  
Vol 60 (3) ◽  
pp. 310-321 ◽  
Author(s):  
Huifang Chang ◽  
Wenrui Zheng ◽  
Yuanyuan Zheng ◽  
Danfeng Zhu ◽  
Jiaoyang Wang
Keyword(s):  
Dft Study ◽  
Bond Dissociation
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