Investigation of Optimized Density of States (DOS) Analysis, UV-Visible Spectroscopy, NMR Spectroscopy, and Molecular Electrostatic Potential (MEP) Mapping of Ru-486 and Its Derivatives

Authors : Mehmet Hanifi Kebiroglu, Fermin Ak

Pages : 1279-1290

Doi:10.35414/akufemubid.1537900

View : 97 | Download : 161

Publication Date : 2025-12-03

Article Type : Research Paper

Abstract :When used in combination with misoprostol, RU-486 (Mifepristone) offers a highly effective and non-invasive option for managing early pregnancy loss (EPL), providing a suitable alternative to surgical interventions. In this study, quantum computational chemistry methods were employed to calculate the structural and spectroscopic properties of the Ru-486 molecule and its derivatives (CH2CH3, CH3, F). The molecule was optimized using Density Functional Theory (DFT/B3LYP) with the B3LYP/6-31G basis set. Density of States (DOS) Analysis, UV-Visible Spectroscopy, NMR Spectroscopy, and Molecular Electrostatic Potential (MEP) Mapping were investigated. Additionally, a discussion of the basic theory behind the characterization methods is included.
Keywords : Ru-486, DOS, UV-Vis, NMR, MEP

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