Research Article
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Year 2019, Volume: 2 Issue: 1, 26 - 28, 19.07.2019

Seda Hekim , Aslisah Acıkses

Abstract

References

  • [1] W.J. Hehre, 2003. A guide to molecular mechanics and quantum chemical calculations, Wavefunction Irvine, CA.[2] Frisch MJ, Trucks GW, Schlegel GE, Scuseria GE, Robb MA, Cheeseman JR, et al. Gaussian 09. Wallingford CT: Gaussian, Inc.; 2009.
  • [3] Roy Dennington, Todd Keith and John Millam GaussView, Version 5, Semichem Inc., Shawnee Mission KS, 2009.
  • [4] J. Senthil Kumar, M. Arivazhagan, P. Thangaraju, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 147 (2015) 235–244.[5] T. Ramya, S. Gunasekaran, G.R. Ramkumaar, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 149 (2015) 132–142.[6] G. Nageswari, Gene George, S. Ramalingam, M. Govindarajan, Journal of Molecular Structure 1166 (2018) 422-441.[7] M. Govindarajana, M. Karabacakb, V. Udayakumarc, S. Periandyd, Spectrochimica Acta Part A 88 (2012) 37– 48.[8] O. Prasad, L. Sinha, N. Misra, V. Narayan, N. Kumar, J. Pathak, Journal of Molecular Structure: THEOCHEM 940 (2010) 82–86 [9] E. Tanis, Journal of Physical Chemistry and Functional Materials, 1, (2018),36-42.[10] T. Denga, P. Hongb, C. Haoc, Y. Fua, Chemical Physics 523 (2019) 70–74.

INVESTIGATION OF ELECTRONIC PROPERTIES OF POLY(DEAMST0.70-CO-BMA) COPOLYMER: AB-INITIO APPROACH

Year 2019, Volume: 2 Issue: 1, 26 - 28, 19.07.2019

Seda Hekim , Aslisah Acıkses

Abstract

The theoretical
molecular structure of Poly (DEAMSt0.70-co-BMA) copolymer molecule was
performed by using the Gaussian 09 program. For the theoretical calculations, the Hartree-Fock
(HF) theory with 6-31G (6D, 7F) basic set was used. In addition, the highest
occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital
(LUMO) energies, the electronic properties (total energy, electronegativity,
chemical hardness and softness) were investigated.

Keywords

Hartree-Fock (HF) theory HOMO and LOMO energies

References

  • [1] W.J. Hehre, 2003. A guide to molecular mechanics and quantum chemical calculations, Wavefunction Irvine, CA.[2] Frisch MJ, Trucks GW, Schlegel GE, Scuseria GE, Robb MA, Cheeseman JR, et al. Gaussian 09. Wallingford CT: Gaussian, Inc.; 2009.
  • [3] Roy Dennington, Todd Keith and John Millam GaussView, Version 5, Semichem Inc., Shawnee Mission KS, 2009.
  • [4] J. Senthil Kumar, M. Arivazhagan, P. Thangaraju, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 147 (2015) 235–244.[5] T. Ramya, S. Gunasekaran, G.R. Ramkumaar, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 149 (2015) 132–142.[6] G. Nageswari, Gene George, S. Ramalingam, M. Govindarajan, Journal of Molecular Structure 1166 (2018) 422-441.[7] M. Govindarajana, M. Karabacakb, V. Udayakumarc, S. Periandyd, Spectrochimica Acta Part A 88 (2012) 37– 48.[8] O. Prasad, L. Sinha, N. Misra, V. Narayan, N. Kumar, J. Pathak, Journal of Molecular Structure: THEOCHEM 940 (2010) 82–86 [9] E. Tanis, Journal of Physical Chemistry and Functional Materials, 1, (2018),36-42.[10] T. Denga, P. Hongb, C. Haoc, Y. Fua, Chemical Physics 523 (2019) 70–74.
There are 3 citations in total.

Details

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

Seda Hekim 0000-0003-1932-6978

Aslisah Acıkses

Publication Date July 19, 2019
Submission Date July 3, 2019
Acceptance Date July 9, 2019
Published in Issue Year 2019 Volume: 2 Issue: 1

Cite

APA Hekim, S., & Acıkses, A. (2019). INVESTIGATION OF ELECTRONIC PROPERTIES OF POLY(DEAMST0.70-CO-BMA) COPOLYMER: AB-INITIO APPROACH. Journal of Physical Chemistry and Functional Materials, 2(1), 26-28.
AMA Hekim S, Acıkses A. INVESTIGATION OF ELECTRONIC PROPERTIES OF POLY(DEAMST0.70-CO-BMA) COPOLYMER: AB-INITIO APPROACH. Journal of Physical Chemistry and Functional Materials. July 2019;2(1):26-28.
Chicago Hekim, Seda, and Aslisah Acıkses. “INVESTIGATION OF ELECTRONIC PROPERTIES OF POLY(DEAMST0.70-CO-BMA) COPOLYMER: AB-INITIO APPROACH”. Journal of Physical Chemistry and Functional Materials 2, no. 1 (July 2019): 26-28.
EndNote Hekim S, Acıkses A (July 1, 2019) INVESTIGATION OF ELECTRONIC PROPERTIES OF POLY(DEAMST0.70-CO-BMA) COPOLYMER: AB-INITIO APPROACH. Journal of Physical Chemistry and Functional Materials 2 1 26–28.
IEEE S. Hekim and A. Acıkses, “INVESTIGATION OF ELECTRONIC PROPERTIES OF POLY(DEAMST0.70-CO-BMA) COPOLYMER: AB-INITIO APPROACH”, Journal of Physical Chemistry and Functional Materials, vol. 2, no. 1, pp. 26–28, 2019.
ISNAD Hekim, Seda - Acıkses, Aslisah. “INVESTIGATION OF ELECTRONIC PROPERTIES OF POLY(DEAMST0.70-CO-BMA) COPOLYMER: AB-INITIO APPROACH”. Journal of Physical Chemistry and Functional Materials 2/1 (July 2019), 26-28.
JAMA Hekim S, Acıkses A. INVESTIGATION OF ELECTRONIC PROPERTIES OF POLY(DEAMST0.70-CO-BMA) COPOLYMER: AB-INITIO APPROACH. Journal of Physical Chemistry and Functional Materials. 2019;2:26–28.
MLA Hekim, Seda and Aslisah Acıkses. “INVESTIGATION OF ELECTRONIC PROPERTIES OF POLY(DEAMST0.70-CO-BMA) COPOLYMER: AB-INITIO APPROACH”. Journal of Physical Chemistry and Functional Materials, vol. 2, no. 1, 2019, pp. 26-28.
Vancouver Hekim S, Acıkses A. INVESTIGATION OF ELECTRONIC PROPERTIES OF POLY(DEAMST0.70-CO-BMA) COPOLYMER: AB-INITIO APPROACH. Journal of Physical Chemistry and Functional Materials. 2019;2(1):26-8.