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Author(s):   Aguilera-Iparraguirre, J.;Klopper, W.
Title:   Density functional theory study of the formation of naphthalene and phenanthrene from reactions of phenyl with vinyl- and phenylacetylene
Journal:   J. Chem. Theory Comput.
Volume:   3
Page(s):   139 - 145
Year:   2007
Reference type:   Journal article
Squib:   2007AGU/KLO139-145

Reaction:   Vinylacetylene + Phenyl → 4-phenyl-but-1-yn-3-yl
Reaction order:   2
Temperature:   300 - 1300 K
Rate expression:   2.09x10-20 [cm3/molecule s] (T/298 K)2.61 e-6900 [J/mole]/RT
Category:  Theory
Data type:   Ab initio
Pressure dependence:   None reported
Comments:   Ab initio study, using density functional theory (DFT). B3LYP/TZVP calculations are used to optimize structures, supplemented with BMK/TZVP single-point energy calculations, with a ZPVE correction. Simple transition state theory (TST) was used to copute reaction rate constants.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
300 1.34E-21
400 5.66E-21
500 1.53E-20
600 3.26E-20
700 5.93E-20
800 9.75E-20
900 1.49E-19
1000 2.15E-19
1100 2.97E-19
1200 3.97E-19
1300 5.16E-19