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

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