Geometric and Electronic Investigations of 2,7-bis((3-(pyridin-2-yl)-1Hpyrazol-1-yl) methyl) naphthalene Using Computational Chemistry

Abstract

Understanding geometric and electronic characterizations of organic molecules that working as flexible ligands; may helpful to predict their chemical behavior either in solution or solid state when reacted with metal ions. We have investigated bis-(3-(pyridin-2-yl)-1H-pyrazol-1- yl)) ligands using computational chemistry. Disubstitutions in position 2,7-naphthyl based ligand; as linker between bis(3-(pyridin-2-yl)-1H-pyrazol-1-yl)) units is our molecule of investigation. HyperChem (V.8) software, semi-empirical, AM1 were used as methods of calculations. Some thermo-physical properties have been calculated such as total energy, dipole moment, binding energy and heat of formation. The calculated total energy was recorded at-118141.722 kcal/mol. The molecule is slightly polar as the dipole moment observed at 0.895D. The energy gap (Egap) between HOMO and LUMO; as one of the most important parameter for molecular stability recorded at 8.29 eV. Moreover, ionization potential (I), electronic affinity (A), global hardness (η), electronegativity (χ), electronic chemical potential (μ), electrophilicity (ω) and chemical softness (Ѕ) were calculated. As HOMO and LUMO energy is responsible for molecular reactivity. So, the calculated parameters of molecule may helpful to understanding its chemical behavior. Geometrically, comparison between the single X-ray crystallography and calculated data such as; bond angles and bond lengths were done. The calculated data approximately agreed with the single X-ray crystallography reported data[1].