Тип публикации: статья из журнала
Год издания: 2024
Идентификатор DOI: 10.1016/j.saa.2024.124600
Ключевые слова: Psilocin, dft, solvent effect, FMO, MEP, NLO, topological analysis
Аннотация: Psilocin, or 4-HO-DMT (or 3-(2-dimethylaminoethyl)-1H-indol-4-ol), is a psychoactive alkaloid substance from the tryptamine family, isolated from Psilocybe mushrooms. This substance is being studied by various research groups because it has a clear therapeutic effect in certain dosages. In this work, the study of the structure and Показать полностьюproperties of psilocin was carried using theoretical methods: the effects of polar solvents (acetonitrile, dimethylsulfoxide, water, and tetrahydrofuran) on the structural parameters, spectroscopic properties (Raman, IR, and UV–Vis), frontier molecular orbital (FMO), molecular electrostatic potential (MEP) surface, and nonlinear optical parameters (NLO). Theoretical calculations were performed at the B3LYP/6–311++G(d,p) level by the density functional theory (DFT) method. IEFPCM was used to account for solvent effects. The types and nature of non-covalent interactions (NCI) between psilocin and solvent molecules were determined using Atoms in Molecules (AIM), the reduced density gradient method (RDG), the electron localization function (ELF), and the localization orbital locator (LOL). Experimental and calculated FT-IR, FT-Raman, and UV–Vis spectra were compared and found to be in good agreement.
Журнал: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Выпуск журнала: Т. 320
Номера страниц: 124600
ISSN журнала: 13861425
Издатель: Pergamon Press Ltd.