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Dergiler / Journal of Physical Chemistry and Functional Materials / 2026 / Volume: 2 Issue: 1

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

Seda Hekim(FIRAT UNIVERSITY)0000-0003-1932-6978
Aslisah Acıkses(FIRAT UNIVERSITY)
Sayfa
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Yayın Tarihi
2019-07-19
DOI
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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.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:The theoretical molecular structure of Poly (DEAMSt0.70-co-BMA) copolymer molecule was performed by using the Gaussian 09 program.
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Temel Bulgular & Veri:For the theoretical calculations, the Hartree-Fock (HF) theory with 6-31G (6D, 7F) basic set was used.
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Sonuç & Katkı: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.
🔬Tür:Research Article
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Hartree-Fock (HF) theory · HOMO and LOMO energies

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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Bu Makaleye Atıf Yap

Hekim, S., Acıkses, A. (2019). INVESTIGATION OF ELECTRONIC PROPERTIES OF POLY(DEAMST0.70-CO-BMA) COPOLYMER: AB-INITIO APPROACH. Journal of Physical Chemistry and Functional Materials, Volume: 2 Issue: 1. https://ajindex.com/articles/1511542

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Kaynakça (3)

  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.
  2. Roy Dennington, Todd Keith and John Millam GaussView, Version 5, Semichem Inc., Shawnee Mission KS, 2009.
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