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

Authors : Seda HEKİM, Aslisah ACIKSES

Pages : 26-28

View : 13 | Download : 10

Publication Date : 2019-07-19

Article Type : Research Paper

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