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Dergiler / Journal of Physical Chemistry and Functional Materials / 2019 / Volume: 2 Issue: 2

A Theoretical Study on Anthracene Molecule

İbrahim Isah Nasidi(FIRAT UNIVERSITY)0000-0002-3983-4884
Sayfa
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Yayın Tarihi
2019-12-16
DOI
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IR, NMR and UV were also investigated during the research.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:Computational quantum theory methods especially Hartree-Fock (HF) and Density functional theory (DFT) plays an important role in physical chemistry and theoretical physics.
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Temel Bulgular & Veri:LanL2MB at DFT method was selected for the molecule.
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Sonuç & Katkı:IR, NMR and UV were also investigated during the research.
🔬Tür:Research Article
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Anthracene · Band gap energy · DFT

Abstract

Computational quantum theory methods especially Hartree-Fock (HF) and Density functional theory (DFT) plays an important role in physical chemistry and theoretical physics. Anthracene is an antihistamine and has medicinal value, that is why it is important to understanding its stability, reactivity and structure analysis. In this study, we optimize the energy band gaps using different basis sets for both DFT and HF methods. LanL2MB at DFT method was selected for the molecule. IR, NMR and UV were also investigated during the research.

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Bu Makaleye Atıf Yap

Nasidi, İ. I. (2019). A Theoretical Study on Anthracene Molecule. Journal of Physical Chemistry and Functional Materials, Volume: 2 Issue: 2. https://ajindex.com/articles/1511528

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Kaynakça (21)

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