In:
Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, International Union of Crystallography (IUCr), Vol. 71, No. 2 ( 2015-04-01), p. 176-185
Abstract:
In this study, the synthesis and spectroscopic characterization of new phosphoramides based on 3-amino-5-methylisoxazole with the formula R 2 P(O)[NH–C 4 H 4 NO], R = C 6 H 5 O (1), C 6 H 5 (2), R P(O)[NH—C 4 H 4 NO] 2 , R = C 6 H 5 O (3), CH 3 —C 6 H 4 O (4), C 6 H 5 NH (5), (C 6 H 5 )ClP(O)[NH–C 4 H 4 NO] (6) and two lanthanide complexes [Ln(2) 2 (NO 3 ) 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.
Type of Medium:
Online Resource
ISSN:
2052-5206
DOI:
10.1107/S2052520615003297
DOI:
10.1107/S2052520615003297/eb5037sup1.cif
DOI:
10.1107/S2052520615003297/eb5037m71sup2.fcf
DOI:
10.1107/S2052520615003297/eb5037IGCNsup3.fcf
DOI:
10.1107/S2052520615003297/eb5037IGEsup4.fcf
DOI:
10.1107/S2052520615003297/eb5037sup5.pdf
Language:
Unknown
Publisher:
International Union of Crystallography (IUCr)
Publication Date:
2015
detail.hit.zdb_id:
2020841-8
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