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

Yıl 2019, Cilt: 2 Sayı: 1, 26 - 28, 19.07.2019

Seda Hekim , Aslisah Acıkses

Öz

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.

Anahtar Kelimeler

Hartree-Fock (HF) theory, HOMO and LOMO energies

Kaynakça

• [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.