A CSD analysis on H-bond patterns from phosphoric triamides to their coordination compounds, new complexes with (tBuNH)3PO ligand (PO): Cl2Ph2Sn(PO)2 and Fe(PO)2(NO3)3

Pourayoubi, Mehrdad; Toghraee, Maryam; Butcher, Ray J.; Divjaković, Vladimir

doi:10.1007/s11224-012-0140-x

Cited by 8 publications

(4 citation statements)

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“…The nitrate anion can behave in symmetric bidentate, asymmetric bidentate, and monodentate modes, always providing a −1 charge to the complex. 38 This DFT result differs from literature crystal structures with similar ligand environments, which show 7-coordinate geometry consisting of two bidentate and one monodentate nitrate ligands. 38 As expected given the lower coordination number, the average Fe−O bond distances of the calculated structures are shorter than those of the reference structures, by approximately 0.1 Å.…”

Section: Dft Simulation and Xas Modeling Resultscontrasting

confidence: 98%

“…38 This DFT result differs from literature crystal structures with similar ligand environments, which show 7-coordinate geometry consisting of two bidentate and one monodentate nitrate ligands. 38 As expected given the lower coordination number, the average Fe−O bond distances of the calculated structures are shorter than those of the reference structures, by approximately 0.1 Å. This difference can be attributed to limitations inherent to DFT structural calculations, and experimental confirmation of the crystal structure may be used to clarify the final coordination number of the Fe 3+ complex.…”

Section: Dft Simulation and Xas Modeling Resultscontrasting

confidence: 98%

“…Geometries with additional TBP ligands showed detachment from the metal center, with the Fe–O (TBP) distance increasing beyond 4 Å. The nitrate anion can behave in symmetric bidentate, asymmetric bidentate, and monodentate modes, always providing a −1 charge to the complex . This DFT result differs from literature crystal structures with similar ligand environments, which show 7-coordinate geometry consisting of two bidentate and one monodentate nitrate ligands .…”

Section: Resultscontrasting

confidence: 68%

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Investigating Metal–Tributyl Phosphate Complexes during Supercritical Fluid Extraction of the NdFeB Magnet Using Density Functional Theory and X-ray Absorption Spectroscopy

et al. 2023

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Supercritical fluid extraction (SCFE) is gaining significant interest as a green technology for the recycling of endof-life waste electrical and electronic equipment (WEEE). Neodymium iron boron (NdFeB) magnets, which contain large quantities of critical rare-earth elements such as neodymium, praseodymium, and dysprosium, are widely used in wind turbines and electric/hybrid vehicles. Hence, they are considered a promising secondary resource for these elements when they reach their end-of-life. Previously, the SCFE process was developed for recycling WEEE, including NdFeB; however, the process mechanism remains unexplored. Here, density functional theory, followed by extended X-ray absorption fine structure and X-ray absorption near-edge structure analyses, are utilized to determine the structural coordination and interatomic interactions of complexes formed during the SCFE of the NdFeB magnet. The results indicate that Fe(II), Fe(III), and Nd(III) form Fe(NO 3 ) 2 (TBP) 2 , Fe(NO 3 ) 3 (TBP) 2 , and Nd(NO 3 ) 3 (TBP) 3 complexes, respectively. This theory-guided investigation elucidates the complexation chemistry and mechanism during the SCFE process by rigorously determining the structural models.

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Section: Dft Simulation and Xas Modeling Resultscontrasting

confidence: 98%

Section: Dft Simulation and Xas Modeling Resultscontrasting

confidence: 98%

Section: Resultscontrasting

confidence: 68%

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Investigating Metal–Tributyl Phosphate Complexes during Supercritical Fluid Extraction of the NdFeB Magnet Using Density Functional Theory and X-ray Absorption Spectroscopy

et al. 2023

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“…In the experimental study by Pourayoubi et al [117], the synthesis and characterization including X-ray single crystal structure determination, of new tin (IV) and iron(III) complexes, [( t BuNH) 3 PO] 2 Cl 2 Ph 2 Sn and Fe(( t BuNH) 3 PO) 2 (NO 3 ) 3 are reported. This paper provided the first reported examples of using phosphoric triamide containing a secondary nitrogen atom ( t BuNH) 3 PO to prepare tin (IV) and iron(III) complexes.…”

Section: Issuementioning

confidence: 99%

Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 3–4) and the discipline

et al. 2014

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The contents of issues 3 and 4 for the calendar year 2013 are summarized in the current review of the journal Structural Chemistry. A brief thermochemical commentary is added to the summary of each paper. Abbreviations AIM Atoms in molecules BNNT Boron nitride nanotube CNC Carbon nanocone CSD Crystal structure determination DFT Density functional theory DNB 1,5-Dinitrobiuret EDA Energy decomposition analysis HF Hartree-Fock GED Gas electron diffraction GIAO Gauge-independent atomic orbital HOMA Harmonic oscillator measure of aromaticity MD Molecular dynamics MP Møller-Plesset perturbation MP2Second-order Møller-Plesset perturbation NRT Natural resonance theory ONIOM Our own N-layered integrated molecular orbital and molecular mechanics QTAIM Quantum theory of atoms-in-molecules NAO Natural atomic orbital NBO Natural bond orbital PES Potential energy surface

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Mononuclear metal (II) complexes of a Bis(organoamido)phosphate ligand with antimicrobial activities against Escherichia coli

Pal

Tarafdar

Sinha

et al. 2017

Applied Organom Chemis

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A new tripodal ligand [PO(NH 2 MePy) 3 ] (L) ( 2 MePy = 2-(4-methyl pyridyl)) have been synthesized by treating phosphorous oxychloride with 2-Amino-4methylpyridine in toluene under refluxing condition. The ligand was appeared as a white solid and characterized by several standard analytical and spectroscopic techniques such as FT-IR, NMR ( 1 H, 13 C{ 1 H} and 31 P{ 1 H}) and ESI-MS spectroscopy. The ligand (L) undergone metal-assisted hydrolysis of one P-N bond when treated it with hydrated metal nitrates, M(NO 3 ) 2 ·xH 2 O (M = Zn, Cu, Co and Ni) under hydrothermal reaction condition in DMF-H 2 O (1:1). This results in the formation of four mononuclear complexes [{PO 2 (NH 2 MePy) 2 } 2 M] [M = Zn (1), Cu (2), Co (3), Ni (4)], where ligand (L) hydrolyses to a anionic bis(organoamido)phosphate, [PO 2 (NH 2 MePy) 2 ] − . All complexes were completely characterized by various analytical techniques and their solid state molecular structures were established by single crystal X-ray diffraction. All complexes are isostructural with a metal (II) ion situating at the centre of a distorted octahedron. Two tridentate [PO 2 (NH 2 MePy) 2 ] − ligands are coordinated to metal(II) ion through N-and Odonor atoms, thus neutralizing the charge of the complex. Optical properties of all complexes in solid state have been studied. Moreover, antimicrobial activities of complexes 1-4 have been explored. To the best of our knowledge, this is the first report of such compounds investigated for their antimicrobial activities. KEYWORDS antimicrobial activity, bis(organoamido)phosphate ligand, mononuclear metal complex, P-N bond hydrolysis, X-ray diffraction

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A CSD analysis on H-bond patterns from phosphoric triamides to their coordination compounds, new complexes with (tBuNH)3PO ligand (PO): Cl2Ph2Sn(PO)2 and Fe(PO)2(NO3)3

Cited by 8 publications

References 37 publications

Investigating Metal–Tributyl Phosphate Complexes during Supercritical Fluid Extraction of the NdFeB Magnet Using Density Functional Theory and X-ray Absorption Spectroscopy

Investigating Metal–Tributyl Phosphate Complexes during Supercritical Fluid Extraction of the NdFeB Magnet Using Density Functional Theory and X-ray Absorption Spectroscopy

Interplay of thermochemistry and structural chemistry, the journal (volume 24, 2013, issues 3–4) and the discipline

Mononuclear metal (II) complexes of a Bis(organoamido)phosphate ligand with antimicrobial activities against Escherichia coli

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