Year 2019, Volume 2 , Issue 1, Pages 29 - 31 2019-07-19

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

SEDA HEKİM [1] , Yousif Hussein Azeez [2] , Sinan Akpinar [3]


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.
Highest Occupied Molecular Orbitals (HOMO), Lowest Unoccupied Molecular Orbitals (LUMO), Density Function Theory (DFT)
  • [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.
Primary Language en
Subjects Physics, Applied
Journal Section Articles
Authors

Orcid: 0000-0003-1932-6978
Author: SEDA HEKİM (Primary Author)
Institution: FIRAT UNIVERSITY
Country: Turkey


Author: Yousif Hussein Azeez
Country: Iraq


Author: Sinan Akpinar
Institution: FIRAT UNIVERSITY
Country: Turkey


Dates

Application Date : July 8, 2019
Acceptance Date : July 16, 2019
Publication Date : July 19, 2019

Bibtex @research article { jphcfum588327, journal = {Journal of Physical Chemistry and Functional Materials}, issn = {2651-3080}, address = {}, publisher = {Niyazi BULUT}, year = {2019}, volume = {2}, pages = {29 - 31}, doi = {}, title = {The Theoretical Investigation of the HOMO, LUMO energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules}, key = {cite}, author = {HEKİM, SEDA and Azeez, Yousif Hussein and Akpinar, Sinan} }
APA HEKİM, S , Azeez, Y , 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 . Retrieved from https://dergipark.org.tr/en/pub/jphcfum/issue/45047/588327
MLA HEKİM, S , Azeez, Y , 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 2 (2019 ): 29-31 <https://dergipark.org.tr/en/pub/jphcfum/issue/45047/588327>
Chicago HEKİM, S , Azeez, Y , 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 2 (2019 ): 29-31
RIS TY - JOUR T1 - The Theoretical Investigation of the HOMO, LUMO energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules AU - SEDA HEKİM , Yousif Hussein Azeez , Sinan Akpinar Y1 - 2019 PY - 2019 N1 - DO - T2 - Journal of Physical Chemistry and Functional Materials JF - Journal JO - JOR SP - 29 EP - 31 VL - 2 IS - 1 SN - 2651-3080- M3 - UR - Y2 - 2019 ER -
EndNote %0 Journal of Physical Chemistry and Functional Materials The Theoretical Investigation of the HOMO, LUMO energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules %A SEDA HEKİM , Yousif Hussein Azeez , Sinan Akpinar %T The Theoretical Investigation of the HOMO, LUMO energies and Chemical Reactivity of C9H12 and C7F3NH5Cl Molecules %D 2019 %J Journal of Physical Chemistry and Functional Materials %P 2651-3080- %V 2 %N 1 %R %U
ISNAD HEKİM, SEDA , Azeez, Yousif Hussein , Akpinar, Sinan . "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 .
AMA HEKİM S , Azeez Y , 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.
Vancouver HEKİM S , Azeez Y , 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): 31-29.