Molecular structure, substitution effect, solvent effect and properties of niobapyrimidinium complex: A computational study

The structure and properties of niobapyrimidinium complex were examined by density functional theory method (mpw1pw91). The effect of solvent on the structural parameters, frontier orbital energies and hyperpolarizability (tot) of this molecule has been explored. The thermodynamic properties of the title compound at different temperatures have been calculated. Also, the parasubstitutions effect on the structure, frontier orbital energies, aromaticity and hyperpolarizability (tot) has been studied. Nucleus independent chemical shift (NICS) values show that these species are aromatic.