Synthesis, Characterization, and DFT studies of Praseodymium (III) Octanoyl‐DL‐aminocarboxylate Complexes

Abstract

Rare‐earth amino acid complexes have attracted much attention for their unique properties and potential applications in various fields. In this study, we synthesized and characterized the praseodymium(III) complexes with octanoyl‐DL‐alaninates (Pr(oct‐ala)3), octanoyl‐DL‐phenylalaninate (Pr(oct‐phe)3), and octanoyl‐DL‐serinates (Pr(oct‐ser)3) ligands. Elemental analysis, NMR, and FT‐IR spectra confirmed the elemental content, and functional groups information in the synthesized complexes. The XRD profile demonstrated the amorphous structure of praseodymium(III) complexes. Polarized optical microscopy gave insight into the liquid crystal properties of the praseodymium(III) complexes. UV‐Vis and PL emission spectra illustrated the excellent optical absorption properties and emitted white light. DFT calculation confirming the chelating bidentate mode of praseodymium(III) complexes. The atoms in molecules theory calculated the topological properties of praseodymium(III) complexes. The ▿2ρ and ρc values are in the range of 0.1966–0.2019 a.u and 0.0583–0.0608 a.u, respectively, illustrating closed‐shell interactions between ligands and Pr3+.