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

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