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.
📌 3 Maddede Bu Makale
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Amaç & Hipotez:In this study, the chemical reactivity, stability and electronic properties of Propylbenzene (C 9 H 12 ) and 2 - chloro -5-(trifluoromethyl) aniline (C 7 F 3 NH 5 Cl) 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).
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Temel Bulgular & Veri:In this study, the chemical reactivity, stability and electronic properties of Propylbenzene (C 9 H 12 ) and 2 - chloro -5-(trifluoromethyl) aniline (C 7 F 3 NH 5 Cl) 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).
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Sonuç & Katkı: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.
🔬Tür:Research Article
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Highest Occupied Molecular Orbitals (HOMO) · Lowest Unoccupied Molecular Orbitals (LUMO) · Density Function Theory (DFT)
Abstract
In this study, the chemical reactivity, stability and electronic properties of Propylbenzene (C 9 H 12 ) and 2 - chloro -5-(trifluoromethyl) aniline (C 7 F 3 NH 5 Cl) 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.
Hekim, S., Azeez, Y. H., Akpinar, S. (2019). The Theoretical Investigation of the HOMO, LUMO energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules. Journal of Physical Chemistry and Functional Materials, Volume: 2 Issue: 1. https://ajindex.com/articles/1511543
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