Structure Determination of Serotonin Using Quantum Approximations

Year 2020, Volume: 3 Issue: 2, 41 - 47, 06.12.2020

İbrahim Isah Nasidi

Abstract

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.

Keywords

Serotonin, Band gap energy, DFT, Hartree-Fock Theory

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