Experimental evidence for the molecular molybdenum fluorides MoF to MoF<sub>6</sub>: a matrix isolation and DFT investigation

Sakr, Ahmed K.; Snelling, H.V.; Young, Nigel A.

doi:10.1039/d1nj06062g

Cited by 7 publications

(3 citation statements)

References 86 publications

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“…The theoretical calculations (carried out in Turbomole v7.0), carried out for determining the geometry-optimized structures of the sensors and sensor-analyte adducts, were completely in line with the experimental findings [ [41] , [42] , [43] ]. Upon the addition of TNP, the lowering of energy and the HOMO-LUMO gap of the sensors clearly attributed to the productive host-guest interaction ( Table 2 ).…”

Section: Resultssupporting

confidence: 62%

Explicating the recognition phenomenon of hazardous nitro-aromatic compound from contaminated environmental and cellular matrices by rationally designed pyridine-functionalized molecular probes

Mondal¹,

Hazra²,

Chattopadhyay³

et al. 2023

Heliyon

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Section: Resultssupporting

confidence: 62%

Explicating the recognition phenomenon of hazardous nitro-aromatic compound from contaminated environmental and cellular matrices by rationally designed pyridine-functionalized molecular probes

Mondal¹,

Hazra²,

Chattopadhyay³

et al. 2023

Heliyon

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“…Fourier infrared spectroscopy technique (FTIR) has been employed to detect many characteristic vibrational bands [ 40 ]; it can detect the functional groups of Adogen 464 before and after the extraction of cadmium. A study was conducted using Adogen 464, diluted in kerosene and presented in Figure 2 d. The peak at 1030 cm −1 for Adogen 464 was assigned for –C–N stretching vibration that was transformed to 1044 cm −1 for Cd-Adogen 464 complex, after the bonding among Cd 2+ and Adogen 464 happened.…”

Section: Resultsmentioning

confidence: 99%

Selective Recovery of Cadmium, Cobalt, and Nickel from Spent Ni–Cd Batteries Using Adogen® 464 and Mesoporous Silica Derivatives

Weshahy

Sakr

Gouda

et al. 2022

IJMS

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Spent Ni–Cd batteries are now considered an important source for many valuable metals. The recovery of cadmium, cobalt, and nickel from spent Ni–Cd Batteries has been performed in this study. The optimum leaching process was achieved using 20% H2SO4, solid/liquid (S/L) 1/5 at 80 °C for 6 h. The leaching efficiency of Fe, Cd, and Co was nearly 100%, whereas the leaching efficiency of Ni was 95%. The recovery of the concerned elements was attained using successive different separation techniques. Cd(II) ions were extracted by a solvent, namely, Adogen® 464, and precipitated as CdS with 0.5% Na2S solution at pH of 1.25 and room temperature. The extraction process corresponded to pseudo-2nd-order. The prepared PTU-MS silica was applied for adsorption of Co(II) ions from aqueous solution, while the desorption process was performed using 0.3 M H2SO4. Cobalt was precipitated at pH 9.0 as Co(OH)2 using NH4OH. The kinetic and thermodynamic parameters were also investigated. Nickel was directly precipitated at pH 8.25 using a 10% NaOH solution at ambient temperature. FTIR, SEM, and EDX confirm the structure of the products.

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“…[76] More recent works agree with the previous findings. [58] Also, studies have been conducted on MoF 6 [22,28,57,59,60,74,[78][79][80][81][82][83] and WF 6 , [23,28,57,59,74,78,79,[82][83][84][85][86][87] investigating electronic structure and derived properties. A condensed overview on M G6 À F bond lengths at different levels of theory is given in Table 1.…”

Section: Ng=xe and Rnmentioning

confidence: 99%

A Computational Study on Closed‐Shell Molecular HexafluoridesMF₆(M=S, Se, Te, Po, Xe, Rn, Cr, Mo, W, U) – Molecular Structure, Anharmonic Frequency Calculations, and Prediction of the NdF₆Molecule

2023

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Quantum chemical methods were used to study the molecular structure and anharmonic IR spectra of the experimentally known closed‐shell molecular hexafluorides MF6 (M=S, Se, Te, Xe, Mo, W, U). First, the molecular structures and harmonic frequencies were investigated using Density Functional Theory (DFT) with all‐electron basis sets and explicitly considering the influence of spin‐orbit coupling. Second, anharmonic frequencies and IR intensities were calculated with the CCSD(T) coupled cluster method and compared, where available, with IR spectra recorded by us. These comparisons showed satisfactory results. The anharmonic IR spectra provide means for identifying experimentally too little studied or unknown MF6 molecules with M=Cr, Po, Rn. To the best of our knowledge, we predict the NdF6 molecule for the first time and show it to be a true local minimum on the potential energy surface. We used intrinsic bond orbital (IBO) analyses to characterize the bonding situation in comparison with the UF6 molecule.

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Experimental evidence for the molecular molybdenum fluorides MoF to MoF₆: a matrix isolation and DFT investigation

Abstract: All of the molecular molybdenum fluorides, MoF to MoF6, have been synthesised from the reaction of molybdenum atoms with fluorine molecules and atoms, trapped in argon matrices, and characterised by...

Cited by 7 publications

References 86 publications

Explicating the recognition phenomenon of hazardous nitro-aromatic compound from contaminated environmental and cellular matrices by rationally designed pyridine-functionalized molecular probes

Explicating the recognition phenomenon of hazardous nitro-aromatic compound from contaminated environmental and cellular matrices by rationally designed pyridine-functionalized molecular probes

Selective Recovery of Cadmium, Cobalt, and Nickel from Spent Ni–Cd Batteries Using Adogen® 464 and Mesoporous Silica Derivatives

A Computational Study on Closed‐Shell Molecular HexafluoridesMF₆(M=S, Se, Te, Po, Xe, Rn, Cr, Mo, W, U) – Molecular Structure, Anharmonic Frequency Calculations, and Prediction of the NdF₆Molecule

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Experimental evidence for the molecular molybdenum fluorides MoF to MoF6: a matrix isolation and DFT investigation

Abstract: All of the molecular molybdenum fluorides, MoF to MoF6, have been synthesised from the reaction of molybdenum atoms with fluorine molecules and atoms, trapped in argon matrices, and characterised by...

Cited by 7 publications

References 86 publications

Explicating the recognition phenomenon of hazardous nitro-aromatic compound from contaminated environmental and cellular matrices by rationally designed pyridine-functionalized molecular probes

Explicating the recognition phenomenon of hazardous nitro-aromatic compound from contaminated environmental and cellular matrices by rationally designed pyridine-functionalized molecular probes

Selective Recovery of Cadmium, Cobalt, and Nickel from Spent Ni–Cd Batteries Using Adogen® 464 and Mesoporous Silica Derivatives

A Computational Study on Closed‐Shell Molecular HexafluoridesMF6(M=S, Se, Te, Po, Xe, Rn, Cr, Mo, W, U) – Molecular Structure, Anharmonic Frequency Calculations, and Prediction of the NdF6Molecule

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Experimental evidence for the molecular molybdenum fluorides MoF to MoF₆: a matrix isolation and DFT investigation

A Computational Study on Closed‐Shell Molecular HexafluoridesMF₆(M=S, Se, Te, Po, Xe, Rn, Cr, Mo, W, U) – Molecular Structure, Anharmonic Frequency Calculations, and Prediction of the NdF₆Molecule