Molecular structure of perfluorodiazirine

Hencher, J. Lawrence; Bauer, S. H.

doi:10.1021/ja00998a001

Cited by 67 publications

(19 citation statements)

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“…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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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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“…In that system, no nitrene isomers analogous to (7) or (9) were found, but otherwise the ordering of the isomers, using the same labelling as for the isomers of CF,N, is, by MNDO: (5), (6), (1), (2), (3), (4), (8); and by HF/3-21G calculation at the 3-21G level: ( 5 ) , (61, (8), (11, (21, ( 31, (4).…”

Section: Structures and Energies Of Cf2n2 Isomersmentioning

confidence: 98%

“…Similarly, species (14), (15) and (18) are all planar conformers of the carbodiimide (61, having W, 2, and U shapes respectively. All represent transition states for different pathways for the conversion of the chiral isomer (6) to its enantiomer, with calculated, energy barriers of 125.5, 127.0, and 359.6 kJ rno1-l respectively. The much higher energy of (181, compared with (14) and (15) is presumably a consequence of the repulsions between the fluorine atoms.…”

Section: Transition Statesmentioning

confidence: 99%

An investigation of the relative stabilities of the isomers of CF₂N₂: Comparison of ab initio and MNDO calculations

1987

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A b initio SCF calculations at the HF/3-21G level and semi-empirical MNDO calculations have been used to locate the stationary points on the CFzNz energy surface. Perfluorodiazomethane is predicted to be most stable isomer, but perfluorodiazirine is predicted to lie only ca 41 k J higher in energy at the SCF level. There are significant differences between the ab initio and MNDO results for the ordering of some of the isomers. Frequency calculations give results in good agreement with the limited experimental data on these molecules.

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“…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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Molecular structure of perfluorodiazirine

Cited by 67 publications

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

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

An investigation of the relative stabilities of the isomers of CF₂N₂: Comparison of ab initio and MNDO calculations

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

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Molecular structure of perfluorodiazirine

Cited by 67 publications

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

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

An investigation of the relative stabilities of the isomers of CF2N2: Comparison of ab initio and MNDO calculations

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

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

An investigation of the relative stabilities of the isomers of CF₂N₂: Comparison of ab initio and MNDO calculations