2006
DOI: 10.1002/chem.200500248
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A Theoretical Investigation of the Nonrigid Six‐Coordinate Compounds [Mo(R)F5], [W(R)F5], and Related Compounds

Abstract: Density functional calculations for [M(CH3)F5], [M(CF3)F5], [M(CH3S)F5], and [M(CF3S)F5] (M=Mo, W) show that they are expected to be nonrigid molecules, with energy barriers for the octahedral-trigonal-prismatic interchange as low as 7.2 kJ mol(-1). The ground state for the CH3- and CF3- compounds is trigonal prismatic, for the CH3S- and CF3S- compounds, (distorted) octahedral. All calculated compounds [M(C6F5)nF(6-n)] (M=Mo, W) have a trigonal-prismatic ground state, whereas the situation for [M(C6H5)nF(6-n)]… Show more

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Cited by 2 publications
(1 citation statement)
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“…27 It has been shown by calculations that already the introduction of one methyl group into MoF 6 , as in CH 3 MoF 5 , would result in a non-octahedral, highly fluxional structure. 28 There seems to be a simple correlation between this barrier and the not directly observable T 2u mode in the vibrational spectra of the hexafluorides. So it can be expected that in all other transition metal hexafluorides this barrier should be higher.…”
Section: Distortions To the Trigonal Pyramidal Structurementioning
confidence: 99%
“…27 It has been shown by calculations that already the introduction of one methyl group into MoF 6 , as in CH 3 MoF 5 , would result in a non-octahedral, highly fluxional structure. 28 There seems to be a simple correlation between this barrier and the not directly observable T 2u mode in the vibrational spectra of the hexafluorides. So it can be expected that in all other transition metal hexafluorides this barrier should be higher.…”
Section: Distortions To the Trigonal Pyramidal Structurementioning
confidence: 99%