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

Abstract

Quantumchemical calculations are widely used in the reactivity of organic compounds.The configuration in the methodology reached a point where the reasonablypredicted properties could be obtained from the density functional theory (DFT)calculations. The geometry and molecular orbitals of organic compounds arecharacterized by their activities. The electronic properties of the compoundsare related to the frontier orbital energy of highest occupied molecularorbital energy (EHOMO), lowest unoccupied molecular orbital energy(ELUMO), and energy gap (ΔE LUMO -HOMO). In this study, compounds of pyrimidine have beenresearched the electronic properties using density functional theory.