DFT assessment on thermodynamic properties, stability, and reactivity of some multifunctional dipodal ligands Available to Purchase

Three multifunctional dipodal ligands viz; MPC, DAN2NAP,and DANPYRO with the variations in central units and spacers containing catechol, 2-naphthol,and pyrogallol as binding moieties respectively have been developed. Theoretical studies of the ligands were carried out by DFT method for the thermodynamic behavior, stability and reactivity prediction. The calculations were carried out in the gas phase. The Density Functional Theory (DFT) with B3LYP functional associated to 6-311G (d,p) basis was used to perform the calculations. The thermodynamic properties such as enthalpy (ΔH), entropy (ΔS) and free energy (ΔG) change were computed, and the formation constants (K_f) were obtained from ΔG using a standard equation of K_f = exp^{(-Δr G/RT)}. The global indices of reactivity and the electronic properties of the ligands are described and determined by TD-DFT calculations using the same level of theory. MPC ligand with a longer spacer shows higher stability than other two ligands as indicated by a minimum strain energy (E = -1563.70) and less ΔG value (ΔG = -350.74). Frontier molecular calculation shows less band gap in the DAN2NAP ligand.