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Yapay Zeka Hızlı Bakış & Çıkarımlar
AI Insight⚡ TL;DR(1 Cümlede Hızlı Çıkarım)
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:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:Diphenhydramine · 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. Diphenhydramine 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.
Anahtar kelimeler
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Bu Makaleye Atıf Yap
NASİDİ, İ. I., Kebiroglu, H. (2019). A Theoretical Study on Diphenhydramine Molecule. Journal of Physical Chemistry and Functional Materials, Cilt: 2 - Sayı: 2, 48–53. https://ajindex.com/articles/778311