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

Document Type : Research Paper




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