3. Computational details
The reactions selected were studies using the forward (f ) and
reverse (r ) intrinsic reaction coordinate (IRC) path. In each
reaction was calculated the transition states. The transitions states
were revised in order to present one and only one negative eigenvalue of
the energy second derivative matrix and the associated characteristic
negative frequency. In the computational protocol was generated several
sets of atomic positions correspond to the calculated points on the IRC.
The last generated structures on the end of each calculated IRC path
were then further geometry optimized to local minimum energy structures.
All IRC calculations were developed with mass-weighted coordinates and
the reaction path step-size used in all cases was the default value of
0.1 amu1/2-Bohr. Finally, on each point on each IRC
path (including the end minima), single-point calculations were
generated the necessary density information. All calculation data were
carried out using DFT B3LYP/6-311+G(d,p) with the Gaussian 09vD.0149 program. The stability of all calculations
generated were checked using the wave functions to perturbations
including spin restricted - unrestricted perturbations and were found to
be stable. Finally, the QTAIM and stress analysis was performed with the
AIMAll 50 suite on the wave function obtained.