Journal of Physical Chemistry and Functional Materials
Yazarlar: Seda HEKİM, Yousif Hussein AZEEZ, Sinan AKPİNAR
Konular:Fizik, Uygulamalı
Anahtar Kelimeler:Highest Occupied Molecular Orbitals (HOMO),Lowest Unoccupied Molecular Orbitals (LUMO),Density Function Theory (DFT)
Özet: In this study, the chemical reactivity, stability and electronic properties of Propylbenzene (C9H12) and 2-chloro-5-(trifluoromethyl) aniline (C7F3NH5Cl) molecules have been investigated by using the Density Functional Theory (DFT) and Hartree Fock Theory (HFT) methods with difference basis sets like (B3LYP/3-21G, 6-31+G(dp), 6-31G,6-311G). The Lowest Unoccupied Molecular Orbitals (LUMO), and Highest Occupied Molecular Orbitals (HOMO) energies can be used to characterize the kinetic stability and chemical reactivity in chemical structure for these molecules.