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

Authors : Erdem ERGAN, Esvet AKBAS

Pages : 68-73

View : 18 | Download : 9

Publication Date : 2019-07-25

Article Type : Research Paper

Abstract :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 insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(E HOMO );, lowest unoccupied molecular orbital energy insert ignore into journalissuearticles values(E LUMO );, and energy gap insert ignore into journalissuearticles values(ΔE LUMO -HOMO );. In this study, compounds of pyrimidine have been researched the electronic properties using density functional theory.
Keywords : Pyrimidine compounds, DFT, HOMO, LUMO