1. A density functional theory study of phenyl formation initiated by ethynyl radical (C2H•) and ethyne (C2H2)
- Author
-
Romero M. Santiago and Antonius Indarto
- Subjects
Models, Molecular ,Reaction mechanism ,Addition reaction ,Ethynyl radical ,Free Radicals ,Acetylene ,Chemistry ,Entropy ,Organic Chemistry ,Enthalpy ,Temperature ,Ab initio ,Hydrogen Bonding ,Activation energy ,Hydrocarbons ,Catalysis ,Computer Science Applications ,Inorganic Chemistry ,Kinetics ,chemistry.chemical_compound ,Computational Theory and Mathematics ,Computational chemistry ,Molecule ,Density functional theory ,Physical and Theoretical Chemistry - Abstract
An ab initio computational density functional theory (DFT) was used to study the formation of the first cyclic molecule (phenyl) initiated by the ethynyl radical (C(2)H*). The study covers a competition reaction between the addition reactions of C(2)H* with ethyne (C(2)H(2)) and some molecular re-arrangement schemes. The minimum energy paths of the preferred cyclic formation route were characterized. A thorough thermochemical analysis was performed by evaluating the differences in the energy of activation (DeltaE), enthalpy (DeltaH), and Gibb's free energy (DeltaG) of the optimized stable and transition state (TS) molecules. The reaction temperatures were set to normal (T = 298 K) and combustion (T = 1,200 K) conditions.
- Published
- 2008
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