Investigation of Electronic Properties of Substituted Pyrimidine Derivatives with Density Functional Theory

Quantum chemical calculations are widely used in the reactivity of organic compounds. The configuration in the methodology reached a point where the reasonably predicted properties could be obtained from the density functional theory (DFT) calculations. The geometry and molecular orbitals of organic compounds are characterized by their activities. The electronic properties of the compounds are related to the frontier orbital energy of highest occupied molecular orbital energy (E HOMO ), lowest unoccupied molecular orbital energy (E LUMO ), and energy gap (ΔE LUMO -HOMO ). In this study, compounds of pyrimidine have been researched the electronic properties using density functional theory.