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Gary J Schrobilgen - One of the best experts on this subject based on the ideXlab platform.
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Xenon(IV)–Carbon Bond of [C6F5XeF2]+; Structural Characterization and Bonding of [C6F5XeF2][BF4], [C6F5XeF2][BF4]·2HF, and [C6F5XeF2][BF4]·nNCCH 3 (n = 1, 2); and the Fluorinating Properties of [C6F5XeF2][BF4]
2014Co-Authors: Karsten Koppe, Jamie Haner, Hélène P. A. Mercier, Hermann-j. Frohn, Gary J SchrobilgenAbstract:The [C6F5XeF2]+ cation is the only example of a XeIV–C bond, which had only been previously characterized as its [BF4]− salt in solution by multi-NMR spectroscopy. The [BF4]− salt and its new CH3CN and HF solvates, [C6F5XeF2][BF4]·1.5CH3CN and [C6F5XeF2][BF4]·2HF, have now been synthesized and fully characterized in the solid state by low-temperature, single-crystal X-ray diffraction and Raman spectroscopy. Crystalline [C6F5XeF2][BF4] and [C6F5XeF2][BF4]·1.5CH3CN were obtained from CH3CN/CH2Cl2 solvent mixtures, and [C6F5XeF2][BF4]·2HF was obtained from anhydrous HF (aHF), where [C6F5XeF2][BF4]·1.5CH3CN is comprised of an equimolar mixture of [C6F5XeF2][BF4]·CH3CN and [C6F5XeF2][BF4]·2CH3CN. The crystal structures show that the [C6F5XeF2]+ cation has two short contacts with the F atoms of [BF4]− or with the F or N atoms of the solvent molecules, HF and CH3CN. The low-temperature solid-state Raman spectra of [C6F5XeF2][BF4] and C6F5IF2 were assigned with the aid of quantum-chemical calculations. The bonding in [C6F5XeF2]+, C6F5IF2, [C6F5XeF2][BF4], [C6F5XeF2][BF4]·CH3CN, [C6F5XeF2][BF4]·2CH3CN, and [C6F5XeF2][BF4]·2HF was assessed with the aid of natural bond orbital analyses and molecular orbital calculations. The 129Xe, 19F, and 11B NMR spectra of [C6F5XeF2][BF4] in aHF are reported and compared with the 19F NMR Spectrum of C6F5IF2, and all previously unreported J(129Xe–19F) and J(19F–19F) couplings were determined. The long-term solution stabilities of [C6F5XeF2][BF4] were investigated by 19F NMR spectroscopy and the oxidative fluorinating properties of [C6F5XeF2][BF4] were demonstrated by studies of its reactivity with K[C6F5BF3], Pn(C6F5)3 (Pn = P, As, or Bi), and C6F5X (X = Br or I)
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syntheses and multi NMR study of fac and mer oso3f2 ncch3 and the x ray crystal structure n 2 and raman Spectrum n 0 of fac oso3f2 ncch3 nch3cn
Inorganic Chemistry, 2010Co-Authors: Michael J Hughes, Michael Gerken, Helene P A Mercier, Gary J SchrobilgenAbstract:Dissolution of the infinite chain polymer, (OsO3F2)∞, in CH3CN solvent at −40 °C followed by solvent removal under vacuum at −40 °C yielded fac-OsO3F2(NCCH3)·nCH3CN (n ≥ 2). Continued pumping at −40 °C with removal of uncoordinated CH3CN yielded fac-OsO3F2(NCCH3). Both fac-OsO3F2(NCCH3)·nCH3CN and fac-OsO3F2(NCCH3) are yellow-brown solids and were characterized by low-temperature (−150 °C) Raman spectroscopy. The crystal structure (−173 °C) of fac-OsO3F2(NCCH3)·2CH3CN consists of two co-crystallized CH3CN molecules and a pseudo-octahedral OsO3F2·NCCH3 molecule in which three oxygen atoms are in a facial arrangement and CH3CN is coordinated trans to an oxygen atom in an end-on fashion. The Os---N bond length (2.205(3) A) is among the shortest M---N adduct bonds observed for a d0 transition metal oxide fluoride. The 19F NMR Spectrum of (OsO3F2)∞ in CH3CN solvent (−40 °C) is a singlet (−99.6 ppm) corresponding to fac-OsO3F2(NCCH3). The 1H, 15N, 13C, and 19F NMR spectra of 15N-enriched OsO3F2(NCCH3) were reco...
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the solid state 19F NMR Spectrum of n ch3 4 io2f2 a vibrational study of n ch3 4 io3 and n ch3 4 io3 2h2o and the x ray crystal structures of n ch3 4 io2f2 and n ch3 4 io3
Journal of Fluorine Chemistry, 2006Co-Authors: Michael Gerken, Paul Hazendonk, Adrianna Iuga, Johnathan P Mack, Helene P A Mercier, Gary J SchrobilgenAbstract:Abstract The salts, [N(CH3)4][IO2F2] and [N(CH3)4][IO3], were characterized by single-crystal X-ray diffraction. Both salts crystallize in centrosymmetric space groups: [N(CH3)4][IO3], Pnma, a = 13.4330(8) A, b = 7.0909(4) A, c = 8.5035(5) A, V = 809.98(8) A3, Z = 4, and R = 0.0199 at −152 °C; [N(CH3)4][IO2F2], C2/m, a = 10.7047(5) A, b = 14.6386(8) A, c = 5.3082(3) A, β = 92.561(3) V = 830.97(8) A3, Z = 4, and R = 0.0260 at −152 °C. The 19F NMR Spectrum of powdered, microcrystalline [N(CH3)4][IO2F2] showed broad lines that arise from residual dipolar coupling and result from the large quadrupole moment of the 127I nucleus. This represents the first example of quadrupolar effects from 127I manifested in the NMR Spectrum of a spin-1/2 nuclide. The 19F lineshape was simulated using 1J(127I–19F) = −1000 Hz and a 127I quadrupolar coupling constant of 5000 MHz as preliminary values. Raman spectroscopic data are reported for the first time for [N(CH3)4][IO3] and [N(CH3)4][IO3]·2H2O. The prior conflicting vibrational assignments for the IO3− anion have been resolved and are supported by electronic structure calculations.
Michael Gerken - One of the best experts on this subject based on the ideXlab platform.
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syntheses and multi NMR study of fac and mer oso3f2 ncch3 and the x ray crystal structure n 2 and raman Spectrum n 0 of fac oso3f2 ncch3 nch3cn
Inorganic Chemistry, 2010Co-Authors: Michael J Hughes, Michael Gerken, Helene P A Mercier, Gary J SchrobilgenAbstract:Dissolution of the infinite chain polymer, (OsO3F2)∞, in CH3CN solvent at −40 °C followed by solvent removal under vacuum at −40 °C yielded fac-OsO3F2(NCCH3)·nCH3CN (n ≥ 2). Continued pumping at −40 °C with removal of uncoordinated CH3CN yielded fac-OsO3F2(NCCH3). Both fac-OsO3F2(NCCH3)·nCH3CN and fac-OsO3F2(NCCH3) are yellow-brown solids and were characterized by low-temperature (−150 °C) Raman spectroscopy. The crystal structure (−173 °C) of fac-OsO3F2(NCCH3)·2CH3CN consists of two co-crystallized CH3CN molecules and a pseudo-octahedral OsO3F2·NCCH3 molecule in which three oxygen atoms are in a facial arrangement and CH3CN is coordinated trans to an oxygen atom in an end-on fashion. The Os---N bond length (2.205(3) A) is among the shortest M---N adduct bonds observed for a d0 transition metal oxide fluoride. The 19F NMR Spectrum of (OsO3F2)∞ in CH3CN solvent (−40 °C) is a singlet (−99.6 ppm) corresponding to fac-OsO3F2(NCCH3). The 1H, 15N, 13C, and 19F NMR spectra of 15N-enriched OsO3F2(NCCH3) were reco...
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the solid state 19F NMR Spectrum of n ch3 4 io2f2 a vibrational study of n ch3 4 io3 and n ch3 4 io3 2h2o and the x ray crystal structures of n ch3 4 io2f2 and n ch3 4 io3
Journal of Fluorine Chemistry, 2006Co-Authors: Michael Gerken, Paul Hazendonk, Adrianna Iuga, Johnathan P Mack, Helene P A Mercier, Gary J SchrobilgenAbstract:Abstract The salts, [N(CH3)4][IO2F2] and [N(CH3)4][IO3], were characterized by single-crystal X-ray diffraction. Both salts crystallize in centrosymmetric space groups: [N(CH3)4][IO3], Pnma, a = 13.4330(8) A, b = 7.0909(4) A, c = 8.5035(5) A, V = 809.98(8) A3, Z = 4, and R = 0.0199 at −152 °C; [N(CH3)4][IO2F2], C2/m, a = 10.7047(5) A, b = 14.6386(8) A, c = 5.3082(3) A, β = 92.561(3) V = 830.97(8) A3, Z = 4, and R = 0.0260 at −152 °C. The 19F NMR Spectrum of powdered, microcrystalline [N(CH3)4][IO2F2] showed broad lines that arise from residual dipolar coupling and result from the large quadrupole moment of the 127I nucleus. This represents the first example of quadrupolar effects from 127I manifested in the NMR Spectrum of a spin-1/2 nuclide. The 19F lineshape was simulated using 1J(127I–19F) = −1000 Hz and a 127I quadrupolar coupling constant of 5000 MHz as preliminary values. Raman spectroscopic data are reported for the first time for [N(CH3)4][IO3] and [N(CH3)4][IO3]·2H2O. The prior conflicting vibrational assignments for the IO3− anion have been resolved and are supported by electronic structure calculations.
Helene P A Mercier - One of the best experts on this subject based on the ideXlab platform.
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syntheses and multi NMR study of fac and mer oso3f2 ncch3 and the x ray crystal structure n 2 and raman Spectrum n 0 of fac oso3f2 ncch3 nch3cn
Inorganic Chemistry, 2010Co-Authors: Michael J Hughes, Michael Gerken, Helene P A Mercier, Gary J SchrobilgenAbstract:Dissolution of the infinite chain polymer, (OsO3F2)∞, in CH3CN solvent at −40 °C followed by solvent removal under vacuum at −40 °C yielded fac-OsO3F2(NCCH3)·nCH3CN (n ≥ 2). Continued pumping at −40 °C with removal of uncoordinated CH3CN yielded fac-OsO3F2(NCCH3). Both fac-OsO3F2(NCCH3)·nCH3CN and fac-OsO3F2(NCCH3) are yellow-brown solids and were characterized by low-temperature (−150 °C) Raman spectroscopy. The crystal structure (−173 °C) of fac-OsO3F2(NCCH3)·2CH3CN consists of two co-crystallized CH3CN molecules and a pseudo-octahedral OsO3F2·NCCH3 molecule in which three oxygen atoms are in a facial arrangement and CH3CN is coordinated trans to an oxygen atom in an end-on fashion. The Os---N bond length (2.205(3) A) is among the shortest M---N adduct bonds observed for a d0 transition metal oxide fluoride. The 19F NMR Spectrum of (OsO3F2)∞ in CH3CN solvent (−40 °C) is a singlet (−99.6 ppm) corresponding to fac-OsO3F2(NCCH3). The 1H, 15N, 13C, and 19F NMR spectra of 15N-enriched OsO3F2(NCCH3) were reco...
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the solid state 19F NMR Spectrum of n ch3 4 io2f2 a vibrational study of n ch3 4 io3 and n ch3 4 io3 2h2o and the x ray crystal structures of n ch3 4 io2f2 and n ch3 4 io3
Journal of Fluorine Chemistry, 2006Co-Authors: Michael Gerken, Paul Hazendonk, Adrianna Iuga, Johnathan P Mack, Helene P A Mercier, Gary J SchrobilgenAbstract:Abstract The salts, [N(CH3)4][IO2F2] and [N(CH3)4][IO3], were characterized by single-crystal X-ray diffraction. Both salts crystallize in centrosymmetric space groups: [N(CH3)4][IO3], Pnma, a = 13.4330(8) A, b = 7.0909(4) A, c = 8.5035(5) A, V = 809.98(8) A3, Z = 4, and R = 0.0199 at −152 °C; [N(CH3)4][IO2F2], C2/m, a = 10.7047(5) A, b = 14.6386(8) A, c = 5.3082(3) A, β = 92.561(3) V = 830.97(8) A3, Z = 4, and R = 0.0260 at −152 °C. The 19F NMR Spectrum of powdered, microcrystalline [N(CH3)4][IO2F2] showed broad lines that arise from residual dipolar coupling and result from the large quadrupole moment of the 127I nucleus. This represents the first example of quadrupolar effects from 127I manifested in the NMR Spectrum of a spin-1/2 nuclide. The 19F lineshape was simulated using 1J(127I–19F) = −1000 Hz and a 127I quadrupolar coupling constant of 5000 MHz as preliminary values. Raman spectroscopic data are reported for the first time for [N(CH3)4][IO3] and [N(CH3)4][IO3]·2H2O. The prior conflicting vibrational assignments for the IO3− anion have been resolved and are supported by electronic structure calculations.
Paul Hazendonk - One of the best experts on this subject based on the ideXlab platform.
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the solid state 19F NMR Spectrum of n ch3 4 io2f2 a vibrational study of n ch3 4 io3 and n ch3 4 io3 2h2o and the x ray crystal structures of n ch3 4 io2f2 and n ch3 4 io3
Journal of Fluorine Chemistry, 2006Co-Authors: Michael Gerken, Paul Hazendonk, Adrianna Iuga, Johnathan P Mack, Helene P A Mercier, Gary J SchrobilgenAbstract:Abstract The salts, [N(CH3)4][IO2F2] and [N(CH3)4][IO3], were characterized by single-crystal X-ray diffraction. Both salts crystallize in centrosymmetric space groups: [N(CH3)4][IO3], Pnma, a = 13.4330(8) A, b = 7.0909(4) A, c = 8.5035(5) A, V = 809.98(8) A3, Z = 4, and R = 0.0199 at −152 °C; [N(CH3)4][IO2F2], C2/m, a = 10.7047(5) A, b = 14.6386(8) A, c = 5.3082(3) A, β = 92.561(3) V = 830.97(8) A3, Z = 4, and R = 0.0260 at −152 °C. The 19F NMR Spectrum of powdered, microcrystalline [N(CH3)4][IO2F2] showed broad lines that arise from residual dipolar coupling and result from the large quadrupole moment of the 127I nucleus. This represents the first example of quadrupolar effects from 127I manifested in the NMR Spectrum of a spin-1/2 nuclide. The 19F lineshape was simulated using 1J(127I–19F) = −1000 Hz and a 127I quadrupolar coupling constant of 5000 MHz as preliminary values. Raman spectroscopic data are reported for the first time for [N(CH3)4][IO3] and [N(CH3)4][IO3]·2H2O. The prior conflicting vibrational assignments for the IO3− anion have been resolved and are supported by electronic structure calculations.
Adrianna Iuga - One of the best experts on this subject based on the ideXlab platform.
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the solid state 19F NMR Spectrum of n ch3 4 io2f2 a vibrational study of n ch3 4 io3 and n ch3 4 io3 2h2o and the x ray crystal structures of n ch3 4 io2f2 and n ch3 4 io3
Journal of Fluorine Chemistry, 2006Co-Authors: Michael Gerken, Paul Hazendonk, Adrianna Iuga, Johnathan P Mack, Helene P A Mercier, Gary J SchrobilgenAbstract:Abstract The salts, [N(CH3)4][IO2F2] and [N(CH3)4][IO3], were characterized by single-crystal X-ray diffraction. Both salts crystallize in centrosymmetric space groups: [N(CH3)4][IO3], Pnma, a = 13.4330(8) A, b = 7.0909(4) A, c = 8.5035(5) A, V = 809.98(8) A3, Z = 4, and R = 0.0199 at −152 °C; [N(CH3)4][IO2F2], C2/m, a = 10.7047(5) A, b = 14.6386(8) A, c = 5.3082(3) A, β = 92.561(3) V = 830.97(8) A3, Z = 4, and R = 0.0260 at −152 °C. The 19F NMR Spectrum of powdered, microcrystalline [N(CH3)4][IO2F2] showed broad lines that arise from residual dipolar coupling and result from the large quadrupole moment of the 127I nucleus. This represents the first example of quadrupolar effects from 127I manifested in the NMR Spectrum of a spin-1/2 nuclide. The 19F lineshape was simulated using 1J(127I–19F) = −1000 Hz and a 127I quadrupolar coupling constant of 5000 MHz as preliminary values. Raman spectroscopic data are reported for the first time for [N(CH3)4][IO3] and [N(CH3)4][IO3]·2H2O. The prior conflicting vibrational assignments for the IO3− anion have been resolved and are supported by electronic structure calculations.
