Theoretical study of the mechanism of Te (g) + 3F<sub>2</sub>(g)→TeF<sub>6</sub>(g)

Hosseini, Fatemeh; Hadadzadeh, Hassan; Farrokhpour, Hossein; Jouypazadeh, Hamidreza

doi:10.1080/00268976.2022.2059411

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“…It also has an octahedral molecular structure with an experimentally determined Se−F bond length of 1.688(10) Å [41] . For TeF 6 , several theoretical reports have been published, discussing the electronic structure and derived properties [28,35,38,42–46] . Like the other molecular hexafluorides of the chalcogenides, Ch F 6 , TeF 6 also has an octahedral structure with a bond length of 1.826(5) Å [47] .…”

Section: Introductionmentioning

confidence: 99%

“…[41] For TeF 6 , several theoretical reports have been published, discussing the electronic structure and derived properties. [28,35,38,[42][43][44][45][46] Like the other molecular hexafluorides of the chalcogenides, ChF 6 , TeF 6 also has an octahedral structure with a bond length of 1.826(5) Å. [47] To the best of our knowledge, only one theoretical work on PoF 6 has been published so far.…”

Section: Introductionmentioning

confidence: 99%

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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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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

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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Theoretical study of the mechanism of Te (g) + 3F₂(g)→TeF₆(g)

Cited by 1 publication

References 40 publications

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

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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Theoretical study of the mechanism of Te (g) + 3F2(g)→TeF6(g)

Cited by 1 publication

References 40 publications

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

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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Theoretical study of the mechanism of Te (g) + 3F₂(g)→TeF₆(g)

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

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