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Absorption studies on serotonin neurotransmitter with the platinum metal cluster using the gas phase and different solvents, topological and non-covalent interaction: A DFT approach
- Source :
- Chemical Physics Impact, Vol 7, Iss , Pp 100295- (2023)
- Publication Year :
- 2023
- Publisher :
- Elsevier, 2023.
-
Abstract
- The absorption studies on serotonin (STO) and platinum metal clusters were investigated. The STO-Pt3 (gas phase) cluster has the maximum adsorption energy, whereas the water medium has the lowest. The gas phase STO-Pt3 absorption energy is -19.18 kcal/mol, while the water solvent is -11.03. The electrophilicity index of all metal-drug systems is greater, indicating that metal clusters make the serotonin more electrophilic. The cluster's conductivity representation as energy gaps pointed, suggesting it could be a sensor. A more stable gas phase medium has more negative solvation energies than other media types. The metal clusters and molecules interacted substantially in non-covalent interaction studies. Electron localized function (ELF) and localized orbital locator (LOL) experiments proved electron delocalization energies and reduced density gradient (RDG) confirmed non-covalent interactions. Molecular electrostatic potential shows the electrophilic and nucleophilic attractions of STO with Pt3 metal clusters. Frontier molecular orbital (FMO) studies show very low energy gap values.
Details
- Language :
- English
- ISSN :
- 26670224
- Volume :
- 7
- Issue :
- 100295-
- Database :
- Directory of Open Access Journals
- Journal :
- Chemical Physics Impact
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.0d4b7999c88c4b919feb5e6abbd995df
- Document Type :
- article
- Full Text :
- https://doi.org/10.1016/j.chphi.2023.100295