Experimental and Computational Studies of the Phenyl Radical Reaction with Propyne

ChemPhysChem ◽  
2005 ◽  
Vol 6 (10) ◽  
pp. 2075-2085 ◽  
Author(s):  
Igor V. Tokmakov ◽  
Joonbum Park ◽  
Ming Chang Lin
Keyword(s):  
Radical Reaction ◽  
Computational Studies ◽  
Phenyl Radical

Experimental and Computational Studies of the Phenyl Radical Reaction with Allene†

2007 ◽  
Vol 111 (29) ◽  
pp. 6881-6889 ◽  
Author(s):  
J. Park ◽  
I. V. Tokmakov ◽  
M. C. Lin
Keyword(s):  
Radical Reaction ◽  
Computational Studies ◽  
Phenyl Radical

scholarly journals Computational studies into urea formation in the interstellar medium

2020 ◽  
Vol 497 (4) ◽  
pp. 5413-5420
Author(s):  
Eren C S Slate ◽  
Rory Barker ◽  
Ryan T Euesden ◽  
Max R Revels ◽  
Anthony J H M Meijer
Keyword(s):  
Interstellar Medium ◽  
Computational Methods ◽  
Radical Reaction ◽  
Closed Shell ◽  
Computational Studies ◽  
Water Ice ◽  
Charged Species ◽  
Ice Shell ◽  
Partial Water

ABSTRACT Formation routes, involving closed shell, radical, and charged species for urea, have been studied using computational methods to probe their feasibility in the interstellar medium. All reactions involving closed shell species were found to have prohibitive barriers. The radical–radical reaction possesses a barrier of only 4 kJ mol−1, which could be surmountable. A charged species based route was also investigated. A barrier of only 8 kJ mol−1 was found in that case, when a partial water ice shell was included.

Experimental and Theoretical Studies of the Phenyl Radical Reaction with Propene

2006 ◽  
Vol 110 (28) ◽  
pp. 8729-8735 ◽  
Author(s):  
J. Park ◽  
G. J. Nam ◽  
I. V. Tokmakov ◽  
M. C. Lin
Keyword(s):  
Radical Reaction ◽  
Theoretical Studies ◽  
Phenyl Radical ◽  
Experimental And Theoretical Studies

Naphthalene formation pathways from phenyl radical via vinyl radical (C2H3) and vinylacetylene (C4H4): computational studies on reaction mechanisms and kinetics

2017 ◽  
Vol 95 (8) ◽  
pp. 816-823 ◽  
Author(s):  
Mingrui Wei ◽  
Tingting Zhang ◽  
Shunxi Li ◽  
Guanlun Guo ◽  
Dongju Zhang
Keyword(s):  
High Temperature ◽  
Formation Process ◽  
Reaction Mechanisms ◽  
Hydrogen Abstraction ◽  
Ring Closure ◽  
Computational Studies ◽  
Phenyl Radical ◽  
Trans Isomerization ◽  
Vinyl Radical ◽  
Reaction Energies

The reaction mechanisms of PAH formation from phenyl radical (C6H5) to naphthalene via C2H3 (C2H3-Path) and C4H4 (C4H4-Path) were investigated by the G3(MP2, CC) method. The hydrogen abstraction, ring closure, cis–trans isomerization, and disproportionation reactions were considered, as well as their occurred sequence. The results showed that H-abstraction reactions occurred more easily than H-dissociation reactions. The cis–trans conversion reactions in sub-routes of C2H3-Path and C4H4-Path provided the largest barriers of 51, 53, and 36 kcal/mol along their routes, which illustrated that the cis–trans isomerization was energetically costly in the PAH formation process. The entrance barriers of C2H2-Path, C2H3-Path, and C4H4-Path are 6, 8, and 3 kcal/mol, respectively, which indicates that it is easier to add C4H4 to C6H5 compared with adding C2H2 to C2H3. C2H3 additions were highly exothermic with reaction energies greater than 110 kcal/mol, and compared with C2H2 additions, C2H3 additions were irreversible. However, C2H2-Path, C2H3-Path and C4H4-Path involved energy barriers of 20, 32, and 36 kcal/mol, respectively. Considering the high temperature in combustion and the approximate concentrations of C2H3 and C4H4, all three of these pathways could lead to naphthalene in some combustion flames.

The Structure of Radiation Cross-Linked Poly (ethylene oxide) Gels

1971 ◽  
Vol 29 ◽  
pp. 76-77
Author(s):  
C. E. Cluthe ◽  
G. G. Cocks
Keyword(s):  
Molecular Weight ◽  
Ethylene Oxide ◽  
Parallel Plate ◽  
Average Molecular Weight ◽  
Radical Reaction ◽  
Free Radical Reaction ◽  
Nitrogen Gas ◽  
Poly Ethylene Oxide ◽  
Poly Ethylene ◽  
Initial Viscosity

Aqueous solutions of a 1 weight-per cent poly (ethylene oxide) (PEO) were degassed under vacuum, transferred to a parallel plate viscometer under a nitrogen gas blanket, and exposed to Co60 gamma radiation. The Co60 source was rated at 4000 curies, and the dose ratewas 3.8x105 rads/hr. The poly (ethylene oxide) employed in the irradiations had an initial viscosity average molecular weight of 2.1 x 106.The solutions were gelled by a free radical reaction with dosages ranging from 5x104 rads to 4.8x106 rads.

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