Theoretical and Experimental Study Using Hyperchem-8 and Gaussian Computer Program to Study the Stability, Binding Energies, and Electrical Characteristics of Triazole-Based Metal Complexes in the Gas Phase

The study involves treating various metal complexes in "gas phase" with the prepared ligands (2,6-bis (((1-octyl-1H-1,2,3-triazol-4-yl) methoxy) methyl) pyridine (L 1 ), 2,6-bis (((1-decyl-1H-1,2,3-triazol-4-yl) methoxy) methyl) pyridine (L 2 ) and 2,6-bis (((1-dodecyl-1H-1,2,3-triazol-4-yl) methoxy) methyl) pyridine (L 3 ). Two different types of programs, the Hyperchem-8 and Gaussian programs, were used to study the theory. The heat of formation (ΔH o f), binding energy (ΔEb), and dipole moment (µ) for free ligands and some metal complexes were calculated using semi-experimental and molecular mechanics in the Hyper-8 program using a variety of computational techniques including ZINDO/1, PM3, and AMBER methods at room temperature. The created complexes are discovered to be more stable than the free ligands. For proper location of the molecules, Hyperchem.-8 was used to determine the vibration frequencies for (FT-IR) and electronic transitions, as well as electrostatic potential, HOMO, and LUMO energy. The compatibility of the theoretical and experimental findings was highlighted. In order to calculate the geometry optimization, dipole moment (µ), total energy, electrostatic potential, LUMO, and HOMO, a Gaussian algorithm employing a semi-empirical (PM3) approach was utilized. "Vibration spectra of free ligands are calculated and noted that they agreed well with those values experimentally found" diagnosis with a higher level of capacity to effectively diagnose packages. Using a technique like ZINDO/S, the electronic transitions for the ligand were also computed.