Journal of Physical Chemistry and Functional Materials

Yazarlar: İ̇brahim ISAH NASİDİ

Konular:Fizik, Uygulamalı

Anahtar Kelimeler:Serotonin,Band gap energy,DFT,Hartree-Fock Theory

Özet: The role played by computational quantum theory methods especially Hertree-Fock (HF) and Density functional theory (DFT) in physical chemistry and theoretical physics is very important and helpful. Serotonin is neurotransmitter and has medicinal value, that is why it is important to understand its stability, reactivity and structure analysis. Serotonin ]is a monoamine neurotransmitter. Its biological function is complex and multifaceted, modulating mood, cognition, reward, learning, memory, and numerous physiological processes such as vomiting. 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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