A combined experimental (XRD, FT-IR, UV-VIS and NMR) and theoretical (NBO, NLO, local & global chemical activity) studies of methyl 2-((3R,4R)-3-(naphthalen-1-yl)-4-(phenylsulfonyl) isoxazolidin-2-yl) acetate

Gultekin Z., DEMİRCİOĞLU Z., Frey W., Buyukgungor O.

JOURNAL OF MOLECULAR STRUCTURE, vol.1199, 2020 (SCI-Expanded) identifier

  • Publication Type: Article / Article
  • Volume: 1199
  • Publication Date: 2020
  • Doi Number: 10.1016/j.molstruc.2019.126970
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Keywords: Isoxazolidines, Nitrones, 1,3-Dipolar cyloadditions, XRD, Hirshfeld surface analysis, Chemical activity, ASYMMETRIC 1,3-DIPOLAR CYCLOADDITION, ELECTRON-DEFICIENT, NITRONE CYCLOADDITION, HIRSHFELD SURFACES, AZOMETHINE YLIDE, X-RAY, REGIOSELECTIVITY, DIFFRACTION, OXIDES, RINGS
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

Methyl 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.