Pericyclic versus pseudopericyclic reactions. What the Laplacian of the charge density, inverted Delta2rho(r), has to say about it? The case of cycloaddition reactions.
The pseudopericyclic character of a group of cycloaddition reactions is theoretically investigated with the quantum theory of atoms in molecules of Bader at B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) levels of theory. The analysis of the topology of the Laplacian of the charge density, inverted Delta2rho(r), along the reaction coordinate sets out a clear cut between pericyclic and pseudopericyclic processes and also allows one to account for intermediate cases.
Calvo-Losada
Saturnino
S
Departamento de Química Física, Facultad de Ciencias, Campus de Teatinos, s/n, Universidad de Málaga, 29071 Málaga, Spain.
Quirante Sánchez
J J
JJ