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

Seda HEKİM; Aslisah ACIKSES

Article Details

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

Authors:

Seda HEKİM | Aslisah ACIKSES

Publisher:

Niyazi BULUT

Main Topics:

Physics

Journal:

Journal of Physical Chemistry and Functional Materials 2019 Vol.2 Issue 1, pp.26-28

Document Type:

Article

Publication Date:

7/2019

Document Language:

English

Document ID (Org No.):

2000492807

Frequency:

Bi-Annual

eISSN:

2651-3080

pISSN:

2651-3080

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.


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Article Details

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

Authors: Seda HEKİM | Aslisah ACIKSES

Publisher: Niyazi BULUT

Main Topics: Physics

Journal: Journal of Physical Chemistry and Functional Materials 2019 Vol.2 Issue 1, pp.26-28

Document Type: Article

Publication Date: 7/2019

Document Language: English

Document ID (Org No.): 2000492807

Frequency: Bi-Annual

eISSN: 2651-3080

pISSN: 2651-3080

Issues

Authors:

Seda HEKİM | Aslisah ACIKSES

Publisher:

Niyazi BULUT

Main Topics:

Physics

Journal:

Journal of Physical Chemistry and Functional Materials 2019 Vol.2 Issue 1, pp.26-28

Document Type:

Article

Publication Date:

7/2019

Document Language:

English

Document ID (Org No.):

2000492807

Frequency:

Bi-Annual

eISSN:

2651-3080

pISSN:

2651-3080