All calculations were performed at the DFT level with the B3LYP hybrid functional, as implemented in the Gaussian 16 Program. The geometry optimization, subsequent vibrational frequency calculations, and population analysis of each compound was performed by employing the standard split-valence triple  basis sets augmented by polarization 3df,2p and diffusion orbitals 6-311+G(3df,2p). The solvent contributions of DMF, dimethylsulfoxide, acetonitrile, and water (Supporting Information, Table -S4) to the standard Gibbs free energies were computed employing the PCM method at the default settings of Gaussian 16, which is widely employed in the description of the thermodynamic characteristics of solvation. The zero-point energies and thermal correction, with entropy, were used to convert the internal energies to standard Gibbs energy at 298.15 K. The NBO technique was used for electron and spin calculations the population analyses. ASSOCIATED CONTENT