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

Year 2019, Volume: 2 Issue: 1, 29 - 31, 19.07.2019

Seda Hekim , Yousif Hussein Azeez , Sinan Akpinar

Abstract

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.

Keywords

Highest Occupied Molecular Orbitals (HOMO), Lowest Unoccupied Molecular Orbitals (LUMO), Density Function Theory (DFT)

References

• [1] R.H. Petrucci, F.G. Herring, J.D. Madura, C. Bissonnette,, 1997. General Chemistry: Principles and Modern Applications, 11e.[2] P. Atkins, J. De Paula, J. Keeler,, 2018. Atkins' physical chemistry, Oxford university press.[3] R.A. Mackay, W. Henderson,, 2017. Introduction to modern inorganic chemistry, CRC Press.[4] W.J. Hehre, 2003. A guide to molecular mechanics and quantum chemical calculations, Wavefunction Irvine, CA.[5] W.-K. Li, G.-D. Zhou, T.C. Mak, T. Mak, 2008. Advanced structural inorganic chemistry, Oxford University Press.[6] Frisch MJ, Trucks GW, Schlegel GE, Scuseria GE, Robb MA, Cheeseman JR, et al. Gaussian 09. Wallingford CT: Gaussian, Inc.; 2009.[7] D. Young, 2004. Computational chemistry: a practical guide for applying techniques to real world problems, John Wiley & Sons.[8] M. Nabati, Chemical Methodologies, 1, (2017) 121-135.[9] B. Jursic,, Journal of Molecular Structure: THEOCHEM, 507,( 2000) 185-192.
• [10] G.H. Wagnière, 2012. Introduction to elementary molecular orbital theory and to semiempirical methods, Springer Science & Business Media.[11] L.G. Zhuo, W. Liao, Z.X. Yu,. Asian Journal of Organic Chemistry, 1,( 2012) 336-345.[12] J.L. Teunissen, F. De Proft, F. De Vleeschouwer, Journal of chemical theory and computation, 13,(2017), 1351-1365.