Research Article
BibTex RIS Cite

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

Seda Hekim Yousif Hussein Azeez Sinan Akpinar

Abstract

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.

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.
There are 2 citations in total.

Details

Primary Language English
Subjects Metrology, Applied and Industrial Physics
Journal Section Articles
Authors

Seda Hekim 0000-0003-1932-6978

Yousif Hussein Azeez

Sinan Akpinar

Publication Date July 19, 2019
Submission Date July 8, 2019
Acceptance Date July 16, 2019
Published in Issue Year 2019 Volume: 2 Issue: 1

Cite

APA 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, 2(1), 29-31.
AMA Hekim S, Azeez YH, Akpinar S. The Theoretical Investigation of the HOMO, LUMO energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules. Journal of Physical Chemistry and Functional Materials. July 2019;2(1):29-31.
Chicago Hekim, Seda, Yousif Hussein Azeez, and Sinan Akpinar. “The Theoretical Investigation of the HOMO, LUMO Energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules”. Journal of Physical Chemistry and Functional Materials 2, no. 1 (July 2019): 29-31.
EndNote Hekim S, Azeez YH, Akpinar S (July 1, 2019) The Theoretical Investigation of the HOMO, LUMO energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules. Journal of Physical Chemistry and Functional Materials 2 1 29–31.
IEEE S. Hekim, Y. H. Azeez, and S. Akpinar, “The Theoretical Investigation of the HOMO, LUMO energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules”, Journal of Physical Chemistry and Functional Materials, vol. 2, no. 1, pp. 29–31, 2019.
ISNAD Hekim, Seda et al. “The Theoretical Investigation of the HOMO, LUMO Energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules”. Journal of Physical Chemistry and Functional Materials 2/1 (July 2019), 29-31.
JAMA Hekim S, Azeez YH, Akpinar S. The Theoretical Investigation of the HOMO, LUMO energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules. Journal of Physical Chemistry and Functional Materials. 2019;2:29–31.
MLA Hekim, Seda et al. “The Theoretical Investigation of the HOMO, LUMO Energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules”. Journal of Physical Chemistry and Functional Materials, vol. 2, no. 1, 2019, pp. 29-31.
Vancouver Hekim S, Azeez YH, Akpinar S. The Theoretical Investigation of the HOMO, LUMO energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules. Journal of Physical Chemistry and Functional Materials. 2019;2(1):29-31.