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].
