Gultekin, ZeynepDemircioglu, ZeynepFrey, WolfgangBuyukgungor, Orhan2025-03-232025-03-2320200022-28601872-8014https://doi.org/10.1016/j.molstruc.2019.126970https://hdl.handle.net/11486/6368Methyl 2-((3R,4R)-3-(naphthalen-1-yl)-4-(phenylsulfonyl) isoxazolidin-2-yl) acetate (3e) was synthesized and characterized by XRD, FT-IR, UV-Vis and NMR techniques. All theoretical computations were calculated by using density functional theory (DFT) B3LYP method with the help of 6-311G(d,p) basis set. Theoretical calculations help to obtain detailed information about local & global chemical activities, molecular and chemical properties which are reveal the electrophilic and nucleophilic nature. Accordingly, global (FMOs, hardness & softness parameters) and local (MEP, FF, net charges) chemical activity descriptors were examined. To determine the non-linear optical behaviours of title compound; the total dipole moment, mean polarizability and first-order hyperpolarizability values have been examined. (C) 2019 Published by Elsevier B.V.eninfo:eu-repo/semantics/closedAccessIsoxazolidinesNitrones1,3-Dipolar cyloadditionsXRDHirshfeld surface analysisChemical activityArticle119910.1016/j.molstruc.2019.1269702-s2.0-85071422475Q1WOS:000492858500042Q2