All electronic structure calculations were performed using the Gaussian 16 software , employing the unrestricted form of the B3LYP functional combined with the 6-311+G(d,p) basis set . Dispersion corrections were included via Grimme's empirical GD3 model 57 . To account for solvation effects, an implicit conductor-like polarizable continuum model was used with acetonitrile as the solvent model . Molecular geometry optimization was performed, and the nature of the stationary point on the potential energy surface was confirmed by the absence of imaginary frequencies 59 . To address counter ion effects, calculations were performed in the presence of explicit PF6 -ions. The quantity of PF6 -ions included in each calculation was dependent on the charge of the molecule under study. Specifically, PF6 -ions were added until the overall charge of the system was neutral, effectively mimicking the influence of counter ions. Molecular Orbitals were generated with a contour value of 0.04 au.