Investigation of K-Serotonin Structure Using Nuclear Magnetic Resonance by Quantum Chemical Methods

Year 2022, Volume: 5 Issue: 2, 49 - 55, 12.12.2022

Mücahit Yılmaz , Hanifi Kebiroglu

https://doi.org/10.54565/jphcfum.1201785

Cited By: 2

Abstract

In this study, the K-Serotonin structure formed by adding potassium to Serotonin (5-HT) was investigated by quantum chemical methods. 5-hydroxytryptamine is a neurotransmitter that affects mood, making people feel happy and energetic. 5-HT and 5-HT-potassium were optimized with some base sets to find the optimal band gap using the density function theory (DFT) and Hartree-Fock (HF) method. The most suitable DFT/LanL2DZ was selected for the structure with and without additives. By calculating the values for 5-HT and K-5-HT, the effects of potassium on 5-HT binding were compared.

Keywords

Serotonin (5-HT), K-Serotonin (K-5-HT), DFT, HF, FT-IR, UV-vis, NMR, HOMO-LUMO, DOS

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