Premium
C 3 H 4 : Density functional study of interconversion of isomers
Author(s) -
Kakkar Rita
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10600
Subject(s) - cyclopropene , propyne , chemistry , allene , density functional theory , computational chemistry , reaction rate constant , kinetic isotope effect , kinetic energy , photochemistry , medicinal chemistry , kinetics , organic chemistry , catalysis , deuterium , quantum mechanics , physics
The B3LYP density functional has been used to calculate the reaction paths for the interconversion of the three stable isomers of C 3 H 4 , namely, propyne, allene, and cyclopropene, and the results compared with experimental data. It is found that the trans nonplanar isomer of vinylmethylene plays a central role in the interconversions. Other thermochemical parameters, like the entropies of reaction and activation, have also been calculated. The rate constants of the various competing reactions have been calculated using the Rice–Ramsperger–Kassel–Marcus theory. Kinetic isotope effects for the reactions have also been investigated to gain an insight into their mechanisms. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003