Structure of borazine

Harshbarger, W. R.; Lee, George H.; Porter, Richard F.; Bauer, S. H.

doi:10.1021/ic50078a023

Cited by 137 publications

(109 citation statements)

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“…charge distribution and electronic spectra of these molecules. Armstrong & Clark (1972) have shown, from ab hfitio SCF MO calculations, that a planar Dan structure for borazine is more stable than a non-planar twist-boat structure of C2 symmetry, both of which fit the electron diffraction results for borazine (Harshbarger, Lee, Porter & Bauer, 1969). However, the question of the relative stability of planar structures with equal and alternating B-N lengths has not previously been studied.…”

Section: (B) Cndo/bw Molecular-orbital Calculationsmentioning

confidence: 89%

A reinvestigation of the crystal and molecular structure of hexachloroborazine

Gopinathan¹,

Whitehead²,

Coulson³

et al. 1974

Acta Crystallogr Sect B

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The intra-and intermolecular electrostatic interactions in hexachloroborazine are discussed, and are combined with CNDO/BW semi-empirical molecular-orbital calculations, and with the results of similar calculations on borazine and B-trichloroborazine to show that hexachloroborazine has a regular hexagonal ring structure. The X-ray diffraction analysis of Haasnoot, Verschoor, Romers & Groeneveld [Acta Cryst. (1972). B28, 2070-2073] indicated alternating B-N bond lengths. The X-ray diffraction data have been reinterpreted and shown to be consistent with a regular hexagonal ring structure for hexachloroborazine.

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Section: (B) Cndo/bw Molecular-orbital Calculationsmentioning

confidence: 89%

A reinvestigation of the crystal and molecular structure of hexachloroborazine

Gopinathan¹,

Whitehead²,

Coulson³

et al. 1974

Acta Crystallogr Sect B

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“…Scale factors were obtained from MgO diffraction patterns recorded concurrently with the gas patterns (13).…”

Section: Methodsmentioning

confidence: 99%

“…The center of each plate was located by an exposed spot from the undeflected beam. Procedures for reducing the above data to relative intensities have been described elsewhere (13)(14)(15) …”

Section: Methodsmentioning

confidence: 99%

The Molecular Structures of the Polysulfuryl Fluorides by Vapor Phase Electron Diffraction: S₂O₅F₂ and S₃O₈F₂

Hencher¹,

Bauer²

1973

Can. J. Chem.

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“…A suitable vapor pressure was obtained with the sample at a temperature about 10°C lower than that of the nozzle which was at 130 "C as measured by an attached thermocouple. Optical densities as a function of radial position were obtained with a digitized microphotometer (27). The data reduction procedure was that of Bauer and co-workers (26,27), using the Hartley modification to the least square procedure (28) and a weight matrix that includes the first off-diagonal terms (29).…”

Section: Q(s-i)mentioning

confidence: 99%

“…Optical densities as a function of radial position were obtained with a digitized microphotometer (27). The data reduction procedure was that of Bauer and co-workers (26,27), using the Hartley modification to the least square procedure (28) and a weight matrix that includes the first off-diagonal terms (29). Anharmonicitv corrections were made for bonded atom oairs Results Experimental relative intensities of four plates were obtained, covering the ranges q = A-' (data set I ) and q = 6-93 A-' (data set 11), where q = (4011) sin (I9/2), 1 is the electron wavelength, and 1 9 the scattering angle.…”

Section: Q(s-i)mentioning

confidence: 99%

The Conformation of Racemic 4,6-Dimethyl Trimethylene Sulfite by Gas Phase Electron Diffraction

Mustoe¹,

Hencher²

1972

Can. J. Chem.

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The molecular geometry of the racemate rrcrr1~-4,6-dirnethyl trimethylene sulfite has been studied in the gas phase by electron diffraction. Six trial conformations were examined by least squares fitting of the intensity data. A significance test applied to the fits obtained for each of the six static models tested indicate that the best single representation of the molecule has a chair conformation, although a mixture containing other conformations could not be definitely eliminated. It was not possible to conclusively discriminate between an axial or an equatorial S==O bond, although the axial position is favored. La geometrie moleculaire du rrarls dimethyl-4,6 trimethylene sulfite racemique a Cte etudiee en phase gazeuse par diffraction electronique. Six conformations ont ete testees par la methode des ajustements aux moindres carres sur les donnees des intensites. Un test significatif applique aux ajustements obtenus sur chacun des six modeles statiques montre que I'unique et la meilleure representation de la molecule possede une conformation chaise, bien qu'un melange d'autres types de conformations n'ait pu Ctre ecarte definitivement.

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Structure of borazine

Cited by 137 publications

References 1 publication

A reinvestigation of the crystal and molecular structure of hexachloroborazine

A reinvestigation of the crystal and molecular structure of hexachloroborazine

The Molecular Structures of the Polysulfuryl Fluorides by Vapor Phase Electron Diffraction: S₂O₅F₂ and S₃O₈F₂

The Conformation of Racemic 4,6-Dimethyl Trimethylene Sulfite by Gas Phase Electron Diffraction

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Structure of borazine

Cited by 137 publications

References 1 publication

A reinvestigation of the crystal and molecular structure of hexachloroborazine

A reinvestigation of the crystal and molecular structure of hexachloroborazine

The Molecular Structures of the Polysulfuryl Fluorides by Vapor Phase Electron Diffraction: S2O5F2 and S3O8F2

The Conformation of Racemic 4,6-Dimethyl Trimethylene Sulfite by Gas Phase Electron Diffraction

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The Molecular Structures of the Polysulfuryl Fluorides by Vapor Phase Electron Diffraction: S₂O₅F₂ and S₃O₈F₂