Reaction of Hydrogen Atoms with Propyne at High Temperatures:  An Experimental and Theoretical Study†

2007 ◽  
Vol 111 (19) ◽  
pp. 3812-3818 ◽  
Author(s):  
Tobias Bentz ◽  
Binod R. Giri ◽  
Horst Hippler ◽  
Matthias Olzmann ◽  
Frank Striebel ◽  
...  
Keyword(s):  
High Temperatures ◽  
Theoretical Study ◽  
Hydrogen Atoms

Where Are the Hydrogen Atoms in [(η5-C5H5)(PH3)2W(H2SiMe2)]+? A Theoretical Study

2004 ◽  
Vol 23 (12) ◽  
pp. 2944-2948 ◽  
Author(s):  
Krishna K. Pandey ◽  
Matthias Lein ◽  
Gernot Frenking
Keyword(s):  
Theoretical Study ◽  
Hydrogen Atoms

THE REACTION OF HYDROGEN AND DEUTERIUM ATOMS WITH PROPANE

1939 ◽  
Vol 17b (12) ◽  
pp. 371-384 ◽  
Author(s):  
E. W. R. Steacie ◽  
N. A. D. Parlee
Keyword(s):  
Activation Energy ◽  
High Temperatures ◽  
Low Temperatures ◽  
Hydrogen Atoms ◽  
Temperature Range ◽  
Secondary Reactions

The reaction of hydrogen atoms with propane has been investigated over the temperature range 30° to 250 °C. by the Wood-Bonhoeffer method. The products are solely methane at low temperatures, and methane, ethane, and ethylene at higher temperatures.It is concluded that the results can be explained only by the assumption that the reaction[Formula: see text]is of importance. The bearing of this on the Rice-Herzfeld mechanisms is discussed. The activation energy of the reaction is 10 ± 2 Kcal.The main steps in the postulated mechanism are:Primary Reaction[Formula: see text]Secondary Reactions at Low Temperatures[Formula: see text]Additional Secondary Reactions at High Temperatures[Formula: see text]The reaction of deuterium atoms with propane was also investigated. It was found that the methane and ethane produced were highly deuterized, while the propane was not appreciably exchanged.

Theoretical study of hydrocarbon dehydrogenation at high temperatures

2009 ◽  
Vol 43 (1) ◽  
pp. 74-87 ◽  
Author(s):  
V. N. Babak ◽  
T. B. Babak ◽  
S. E. Zakiev ◽  
L. P. Kholpanov
Keyword(s):  
High Temperatures ◽  
Theoretical Study

The non-isothermal oxidation of 2 -methylpentane. - III. The reaction at high pressure

1969 ◽  
Vol 313 (1513) ◽  
pp. 261-297 ◽  
Keyword(s):  
High Temperatures ◽  
Isothermal Oxidation ◽  
Gas Liquid Chromatography ◽  
Labile Hydrogen ◽  
Chain Process ◽  
Unimolecular Decomposition ◽  
Hydrogen Atoms ◽  
Radical Chain ◽  
Cool Flame ◽  
Alkylperoxy Radicals

The non-isothermal oxidation of 2-methylpentane has been studied at pressures of 1-4 MN m -2 and temperatures of 440 to 660 °C in an arrested-piston rapid-compression machine. The variations with pressure and temperature of the induction periods leading to cool-flame reaction and hot ignition have been determined, and the products of the reaction have been analysed by gas-liquid chromatography. At high temperatures and pressures the cool-flame reaction occurs by a free-radical chain process in which homogeneous isomerization and subsequent decomposition of alkylperoxy radicals propagate the chain. The resulting propa­gation cycle is substantially the same as that which has been established at lower tempera­tures and subatmospheric pressures. At high temperatures and pressures the reaction is, however, even more unselective, and oxidation of β -hydroperoxyalkyl radicals competes more successfully with their unimolecular decomposition, thus leading to the formation of β -ketoaldehydes. These compounds, together with the conjugated unsaturated carbonyl compounds, account quantitatively for the absorption of ultraviolet light by reacting 2-methylpentane/air mixtures. The mechanism of chain branching in the cool-flame reaction probably involves the pyrolysis of hydroperoxides. In the second stage of two-stage ignition, the propagation cycle is the same as that occurring in the cool flame but the important difference is that the cool flame has formed substantial concentrations of compounds with labile hydrogen atoms; these react readily with alkylperoxy radicals to form hydroperoxides, the pyrolysis of which again branches the chain.

Theoretical Study of the CH4·(H2O)2and CH4. H5O2+Complexes. Three-Hydrogen-Atoms Interaction

2003 ◽  
Vol 107 (38) ◽  
pp. 7546-7551 ◽  
Author(s):  
Eugene S. Kryachko ◽  
Thérèse Zeegers-Huyskens
Keyword(s):  
Theoretical Study ◽  
Hydrogen Atoms

Theoretical study on the reaction of bromine-substituted ethanes with hydrogen atoms

2008 ◽  
Vol 455 (1-3) ◽  
pp. 20-25 ◽  
Author(s):  
Li Wang ◽  
Jing-yao Liu ◽  
Su-qin Wan ◽  
Ze-sheng Li
Keyword(s):  
Theoretical Study ◽  
Hydrogen Atoms

scholarly journals Theoretical Study of N-Heterocyclic-Carbene–ZnX2 (X = H, Me, Et) Complexes

Materials ◽  
2021 ◽  
Vol 14 (20) ◽  
pp. 6147
Author(s):  
Mirosław Jabłoński
Keyword(s):  
Theoretical Study ◽  
Twist Angle ◽  
Steric Effects ◽  
Torsional Angle ◽  
Steric Repulsion ◽  
Hydrogen Atoms ◽  
Wide Range ◽  
The Relationship ◽  
Tetrel Bonds ◽  
Negligible Influence

This article discusses the properties of as many as 30 carbene–ZnX2 (X = H, Me, Et) complexes featuring a zinc bond C⋯Zn. The group of carbenes is represented by imidazol-2-ylidene and its nine derivatives (labeled as IR), in which both hydrogen atoms of N-H bonds have been substituted by R groups with various spatial hindrances, from the smallest Me, iPr, tBu through Ph, Tol, and Xyl to the bulkiest Mes, Dipp, and Ad. The main goal is to study the relationship between type and size of R and X and both the strength of C⋯Zn and the torsional angle of the ZnX2 plane with respect to the plane of the imidazol-2-ylidene ring. Despite the considerable diversity of R and X, the range of dC⋯Zn is quite narrow: 2.12–2.20 Å. On the contrary, D0 is characterized by a fairly wide range of 18.5–27.4 kcal/mol. For the smallest carbenes, the ZnX2 molecule is either in the plane of the carbene or is only slightly twisted with respect to it. The twist angle becomes larger and more varied with the bulkier R. However, the value of this angle is not easy to predict because it results not only from the presence of steric effects but also from the possible presence of various interatomic interactions, such as dihydrogen bonds, tetrel bonds, agostic bonds, and hydrogen bonds. It has been shown that at least some of these interactions may have a non-negligible influence on the structure of the IR–ZnX2 complex. This fact should be taken into account in addition to the commonly discussed R⋯X steric repulsion.

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