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 (EHOMO), lowest unoccupied molecular orbital energy
(ELUMO), and energy gap (ΔE LUMO -HOMO). In this study, compounds of pyrimidine have been
researched the electronic properties using density functional theory.
Primary Language | English |
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Subjects | Engineering |
Journal Section | Articles |
Authors | |
Publication Date | July 25, 2019 |
Published in Issue | Year 2019Volume: 6 |