The Theoretical Investigation of the HOMO, LUMO energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules

Authors : Seda HEKİM, Yousif Hussein AZEEZ, Sinan AKPİNAR

Pages : 29-31

View : 15 | Download : 9

Publication Date : 2019-07-19

Article Type : Research Paper

Abstract :In this study, the chemical reactivity, stability and electronic properties of Propylbenzene insert ignore into journalissuearticles values(C 9 H 12 ); and 2 - chloro -5-insert ignore into journalissuearticles values(trifluoromethyl); aniline insert ignore into journalissuearticles values(C 7 F 3 NH 5 Cl); molecules have been investigated by using the Density Functional Theory insert ignore into journalissuearticles values(DFT); and Hartree Fock Theory insert ignore into journalissuearticles values(HFT); methods with difference basis sets like insert ignore into journalissuearticles values(B3LYP/3-21G, 6-31+Ginsert ignore into journalissuearticles values(dp);, 6-31G,6-311G);. The Lowest Unoccupied Molecular Orbitals insert ignore into journalissuearticles values(LUMO);, and Highest Occupied Molecular Orbitals insert ignore into journalissuearticles values(HOMO); energies can be used to characterize the kinetic stability and chemical reactivity in chemical structure for these molecules.
Keywords : Highest Occupied Molecular Orbitals HOMO, Lowest Unoccupied Molecular Orbitals LUMO, Density Function Theory DFT