Electron diffraction study of the neocarborane molecule

Vilkov, L. V.; Mastryukov, V. S.; Zhigach, A. F.; Siryatskaya, V. N.

doi:10.1007/bf00761159

Cited by 3 publications

(5 citation statements)

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“…In the 1960s, Vilkov et al determined the structures of ortho-and meta-carbaboranes by gas-phase electron diffraction (GED) and found the average C-C/C-B/B-B bond distances to be 1.76 (7) and 1.775(10) A ˚for ortho-and meta-carbaborane, respectively. 13,14 In 1971, Bohn and Bohn determined the structures of all three isomers by GED. 15 For para-carbaborane, all five unique bond lengths were determined using a D 5d symmetry model, giving a C-B bond distance of 1.710(11) A ˚, B2-B3 1.792 (7), B2-B7 1.772 (13), C-H 1.15 (9) and B-H 1.216(21) A ˚.…”

Section: Introductionmentioning

confidence: 99%

“…13,14 In 1971, Bohn and Bohn determined the structures of all three isomers by GED. 15 For para-carbaborane, all five unique bond lengths were determined using a D 5d symmetry model, giving a C-B bond distance of 1.710(11) A ˚, B2-B3 1.792 (7), B2-B7 1.772 (13), C-H 1.15 (9) and B-H 1.216(21) A ˚. Various C 2v models were determined for ortho and meta carbaboranes but few bond distances were measured out of the fifteen unique bond lengths, as shown in Tables S1 and S2, ESI.…”

Section: Introductionmentioning

confidence: 99%

“…Calculated (B3LYP/6-311G* shifts from GED geometries) and observed (in CDCl 3 ) NMR data, GED determined B-H bond lengths and Mulliken charge data (HF/6-31G* from GED geometries)11 B/13 C calc. 11 B/ 13 C obs.…”

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confidence: 99%

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Gas-phase electron diffraction studies of the icosahedral carbaboranes, ortho-, meta- and para-C2B10H12

et al. 2005

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The molecular structures of the three closo-carbaboranes, ortho-, meta- and para-C2B10H12, were experimentally determined using gas-phase electron diffraction (GED). All unique bond distances for ortho and meta carbaboranes were determined experimentally for the first time. For ortho-carbaborane (RG= 0.046), a model with C2v symmetry refined to give bond distances of 1.624(8) A for C-C, 1.093(8)A for C-H and 1.192(3)-1.196(3) A for B-H. For meta-carbaborane (RG= 0.040) a model with C2v symmetry refined to give a CC distance of 2.575(9) A. For para-carbaborane (RG= 0.062) a model with D5d symmetry refined to give a C-B bond distance of 1.698(3) A, B2-B3 of 1.785(1), B2-B7 of 1.774(4) and CC of 3.029(5)A. These GED structures are compared with geometries from other experimental diffraction methods (neutron, X-ray) and ab initio calculations.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Gas-phase electron diffraction studies of the icosahedral carbaboranes, ortho-, meta- and para-C2B10H12

et al. 2005

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“…Beach and his coworkers,7 ,s who used the visual method of electron diffraction. Williams, et al, 9 and Hawkins, et al,la later determined the rotational constants B0 from microwave spectroscopy. The latter group derived the structure of POFs using the B0 and the bond angle of 106°obtained in the above diffraction study.…”

Section: Introductionmentioning

confidence: 99%

Molecular structures of phosphoryl fluoride, phosphoryl chloride, and thiophosphoryl chloride studied by gas electron diffraction

Kuchitsu¹,

Moritani²,

Morino³

1971

Inorg. Chem.

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“…Carboranes, which are solids at room temperature, have relatively high sublimation pressures, and this has made it possible to investigate their gas-phase structures using the gas electron-diffraction (GED) method. In 1965−1969, Vilkov and co-workers − reported the gas-phase structures of these two compounds. A few years later, another GED study was reported by Bohn and Bohn, who succeeded in obtaining a full structure for gaseous 1,12-C 2 B 10 H 12 , which has only two different B−B bond lengths because of its D 5d symmetry.…”

Section: Introductionmentioning

confidence: 99%

Microwave Spectra and Structures of 1,2-(ortho)- and 1,7-(meta)-Carborane, C₂B₁₀H₁₂

et al. 2011

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The microwave spectra of 1,2- and 1,7-dicarba-closo-dodecaborane(12), C(2)B(10)H(12) (ortho- and meta-carborane), have been recorded for the first time at room temperature in the 32-88 and 24-80 GHz spectral ranges, respectively. The spectra of the parent species (1,2-C(2)(11)B(10)H(12) and 1,7-C(2)(11)B(10)H(12)) have been assigned, together with those of four monosubstituted ((10)B) 1,2-C(2)(10)B(11)B(9)H(12) and 1,7-C(2)(10)B(11)B(9)H(12) isotopologues. The microwave spectra confirm that the structures of each of these two molecules are slightly distorted icosahedrons of C(2v) symmetry. A previous determination of the gaseous structures of these two carboranes by the gas electron-diffraction method was based on several assumptions about the B-B bond length differences. All B-B bond lengths have now been redetermined using the substitution (r(s)) method, which is independent of such restraints. Although several of the r(s) and electron-diffraction bond lengths are in good agreement, there are also differences of up to 0.026 Å. Quantum chemical calculations at the B3LYP/6-311++G(3df,3pd) level of theory have also been performed.

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Electron diffraction study of the neocarborane molecule

Cited by 3 publications

References 11 publications

Gas-phase electron diffraction studies of the icosahedral carbaboranes, ortho-, meta- and para-C2B10H12

Gas-phase electron diffraction studies of the icosahedral carbaboranes, ortho-, meta- and para-C2B10H12

Molecular structures of phosphoryl fluoride, phosphoryl chloride, and thiophosphoryl chloride studied by gas electron diffraction

Microwave Spectra and Structures of 1,2-(ortho)- and 1,7-(meta)-Carborane, C₂B₁₀H₁₂

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Electron diffraction study of the neocarborane molecule

Cited by 3 publications

References 11 publications

Gas-phase electron diffraction studies of the icosahedral carbaboranes, ortho-, meta- and para-C2B10H12

Gas-phase electron diffraction studies of the icosahedral carbaboranes, ortho-, meta- and para-C2B10H12

Molecular structures of phosphoryl fluoride, phosphoryl chloride, and thiophosphoryl chloride studied by gas electron diffraction

Microwave Spectra and Structures of 1,2-(ortho)- and 1,7-(meta)-Carborane, C2B10H12

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Microwave Spectra and Structures of 1,2-(ortho)- and 1,7-(meta)-Carborane, C₂B₁₀H₁₂