Differentiation of the C–O and C–C bond scission mechanisms of 1-hexadecanol on Pt(111) and Ru(0001): a first principles analysis

2017 ◽  
Vol 7 (3) ◽  
pp. 743-760 ◽  
Author(s):  
Meng-Ru Li ◽  
Gui-Chang Wang
Keyword(s):  
First Principles ◽  
Major Product ◽  
Bond Scission

The major product on Pt(111) is hexadecane, whereas it is pentadecane on Ru(0001).

scholarly journals First-principles analysis of the C–N bond scission of methylamine on Mo-based model catalysts

2010 ◽  
Vol 132 (4) ◽  
pp. 044111 ◽  
Author(s):  
Cun-Qin Lv ◽  
Jun Li ◽  
Shu-Xia Tao ◽  
Kai-Cheng Ling ◽  
Gui-Chang Wang
Keyword(s):  
First Principles ◽  
Model Catalysts ◽  
Bond Scission

First-Principles Investigation of C–H Bond Scission and Formation Reactions in Ethane, Ethene, and Ethyne Adsorbed on Ru(0001)

2014 ◽  
Vol 118 (46) ◽  
pp. 26683-26694 ◽  
Author(s):  
Chaitanya Krishna Ande ◽  
Simon D. Elliott ◽  
Wilhelmus M. M. Kessels
Keyword(s):  
First Principles ◽  
Bond Scission

scholarly journals Cumene hydroperoxide-dependent oxidation of NNN'N'-tetramethyl-p-phenylenediamine and 7-ethoxycoumarin by cytochrome P-450. Comparison between the haemoproteins from liver and olfactory tissue

1989 ◽  
Vol 261 (3) ◽  
pp. 793-800 ◽  
Author(s):  
C J Reed ◽  
F De Matteis
Keyword(s):  
Olfactory Epithelium ◽  
Peroxidase Activity ◽  
Cumene Hydroperoxide ◽  
Major Product ◽  
Radical Scavenger ◽  
Heterolytic Cleavage ◽  
Nasal Tissue ◽  
Bond Scission ◽  
Olfactory Tissue ◽  
Cytochrome P 450

The interaction of cytochromes P-450 of the liver and olfactory epithelium of male hamsters with cumene hydroperoxide (CHP) has been characterized with regard to the ability of CHP to (1) support 7-ethoxycoumarin-O-de-ethylase (ECOD) activity, (2) support the oxidation of NNN'N'-tetramethyl-p-phenylenediamme (peroxidase activity) and (3) cause inactivation of cytochrome P-450. In the liver, CHP was found to support both ECOD and peroxidase activities while causing only minimal inactivation of cytochrome P-450. In contrast, in the olfactory epithelium CHP was virtually unable to support ECOD activity, peroxidase activity was 4-fold greater than in the liver, and extensive inactivation of cytochrome P-450 occurred. The reasons for these differences have been investigated with particular reference to the mode of cytochrome P-450-catalysed decomposition of CHP, that is, via homolytic or heterolytic cleavage of the hydroperoxide dioxygen bond. In both tissues, cumenol (2-phenylpropan-2-ol) was the major product of CHP decomposition detected. The radical scavenger nitrosobenzene inhibited cumenol formation by 84% in the olfactory epithelium, but by only 38% in the liver. This may indicate that dioxygen-bond scission occurs predominantly homolytically in the nasal tissue, whereas there is a balance between homolysis and heterolysis in the liver. It is suggested that the inability of CHP to support ECOD activity in the olfactory epithelium and the extensive inactivation of cytochrome P-450 that it causes both stem from decomposition of the hydroperoxide occurring homolytically rather than heterolytically in this tissue.

A First-Principles Study of Carbon-Oxygen Bond Scission in Multiatomic Molecules on Flat and Stepped Metal Surfaces

ChemCatChem ◽  
2014 ◽  
Vol 6 (6) ◽  
pp. 1755-1762 ◽  
Author(s):  
Yong-Hui Zhao ◽  
Jin-Xun Liu ◽  
Hai-Yan Su ◽  
Keju Sun ◽  
Wei-Xue Li
Keyword(s):  
First Principles ◽  
Metal Surfaces ◽  
First Principles Study ◽  
Bond Scission ◽  
Oxygen Bond

Novel Rearrangements of the 2-Chloroacrylonitrile Cycloadducts of Steroidal 14,16-Dien-17-yl Acetates

2001 ◽  
Vol 66 (12) ◽  
pp. 1777-1796 ◽  
Author(s):  
James R. Bull ◽  
Richard S. Gordon ◽  
Claudia Grundler
Keyword(s):  
Functional Group ◽  
Major Product ◽  
Similar Reaction ◽  
Rearrangement Product ◽  
Methyl Derivative ◽  
Bond Scission ◽  
Grob Fragmentation

Cycloaddition of 3-methoxyestra-1,3,5(10),14,16-pentaen-17-yl acetate (1) with 2-chloroacrylonitrile furnishes 17β-acetoxy-16α-chloro-3-methoxy-14,17α-ethenoestra-1,3,5(10)-triene-16β-carbonitrile (2) as the major product, which undergoes alkali-mediated rearrangement to (161R)-3-methoxy-17-oxo-16β,15β,14-(ethane[1,1,2]triyl)-14β-estra-1,3,5(10)-triene-161-carbonitrile (7). A similar reaction course is followed by the related 16-methyl derivative 4, and it is shown that minor 15-chloro-15-cyano cycloadducts 3 and 6 undergo Grob fragmentation. Functional group manipulations and regioselective bond-scission processes are described, for conversion of rearrangement product 7 into 16β,15β,14-(ethane[1,1,2]triyl) and cyclobuta[14β,15β] analogues of estradiol.

First-Principles Study of Photoexcited Defects in Polysilane Chains

1990 ◽  
Vol 209 ◽  
Author(s):  
J. W. Mintmire ◽  
R. C. Mowrey ◽  
D. W. Brenner ◽  
B. I. Dunlap ◽  
C. T. White
Keyword(s):  
First Principles ◽  
Optical Materials ◽  
Density Functional ◽  
Model Simulation ◽  
Local Density ◽  
Density Functional Method ◽  
Functional Method ◽  
Charge Carriers ◽  
Bond Scission ◽  
Total Energies

ABSTRACTOrganopolysilane materials have recently demonstrated potential technological importance as positive photoresists, photoconductors, and nonlinear optical materials. Many of the technological applications of these materials depend intimately on the photoexcitation process in these materials, possibly resulting in either bond scission or the creation of mobile charge carriers. Herein we present some preliminary results of a model simulation of the photoexcitation process in oligomeric polysilane chains using a recently developed first-principles local-density functional method for the calculation of electronic structures,total energies, and gradients of the total energy with respect to nuclear coordinates.

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock
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