title: Phosphoramides bearing isoxazole derivative: spectroscopic and structural characterization, study of hydrogen-bonding interactions and two lanthanide complexes (LnIII = Ce and Eu).
abstract: In this study, the synthesis and spectroscopic characterization of new phosphoramides based on 3-amino-5-methylisoxazole with the formula R2P(O)[NH-C4H4NO], R = C6H5O (1), C6H5 (2), RP(O)[NH-C4H4NO]2, R = C6H5O (3), CH3-C6H4O (4), C6H5NH (5), (C6H5)ClP(O)[NH-C4H4NO] (6) and two lanthanide complexes [Ln(2)2(NO3)3(EtOH)]·EtOH, Ln(III) = Ce (7) and Eu (8), have been reported. The structural study of (3) shows the presence of two conformers (crystallographically independent molecules) in the crystalline lattice, caused by different orientations of the phenyl and isoxazole rings. For (3), the intermolecular interactions have been studied by Hirshfeld surface analysis and fingerprint plots. Furthermore, the electronic and energy aspects of hydrogen bonds between molecules of (3) have been explored by density functional theory (DFT) calculations. X-ray crystallography of complexes (7) and (8) reveals that two phosphoramide ligands take part in coordination to the metal, one as monodentate from O(phosphoryl), and the other one as chelate through O(phosphoryl) and N(ring). The complexes are also composed of two conformers in the solid-state structure. Quantum theory of atoms in molecules (QTAIM) analysis discloses the electrostatic nature of the Ln-ligand interaction.
authors.affiliation: Department of Chemistry, Faculty of Sciences, Tarbiat Modares University, 14115-175, Tehran, Iran.
authors.forename: Khodayar
authors.initials: K
authors.lastname: Gholivand
authors.affiliation: Department of Chemistry, Faculty of Sciences, Tarbiat Modares University, 14115-175, Tehran, Iran.
authors.forename: Foroogh
authors.initials: F
authors.lastname: Molaei
authors.affiliation: Department of Chemistry, Faculty of Sciences, Tarbiat Modares University, 14115-175, Tehran, Iran.
authors.forename: Mahdieh
authors.initials: M
authors.lastname: Hosseini
mesh_terms: D002563:Cerium / Q000737:chemistry*; D056831:Coordination Complexes / Q000138:chemical synthesis / Q000737:chemistry*; D018360:Crystallography, X-Ray; D005063:Europium / Q000737:chemistry*; D006860:Hydrogen Bonding; D007555:Isoxazoles / Q000138:chemical synthesis / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D063088:Phosphoramides / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory; D013057:Spectrum Analysis
chemical_list: D056831:Coordination Complexes; D007555:Isoxazoles; D008024:Ligands; D063088:Phosphoramides; C005438:phosphoramide; D002563:Cerium; D005063:Europium
keywords: density functional theory; isoxazoles; lanthanide complex; phosphoramide