Stereochemistry of Silicon.

Bak, Børge; Bruhn, Jørgen; Rastrup‐Andersen, John; Virtanen, Artturi I.

doi:10.3891/acta.chem.scand.08-0367

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Cited by 23 publications

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“…However, for this latter isotopomer, the sextic constants H JK and H KJ were found to be negative whereas they are expected to be positive [12]. After the pioneering work of Sharbaugh [1], the experimental structure of H 3 SiCl was first improved by Bak et al [13]. Later, Kewley et al [3] measured the microwave spectra of the asymmetric species H 2 DSiCl and HD 2 SiCl.…”

Section: Introductionmentioning

confidence: 95%

Pure rotational spectrum, ab initio anharmonic force field, and equilibrium structure of silyl chloride

Demaison

Sormova

Bürger

et al. 2005

Journal of Molecular Spectroscopy

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Section: Introductionmentioning

confidence: 95%

Pure rotational spectrum, ab initio anharmonic force field, and equilibrium structure of silyl chloride

Demaison

Sormova

Bürger

et al. 2005

Journal of Molecular Spectroscopy

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Involving Silanes

Norman¹

1987

Inorganic Reactions and Methods

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Chlorosilanes: Development and application of MM2 force field parameters

et al. 1989

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The geometries, relative conformational energies, and dipole moments of mono and polychlorosilanes have been calculated using ab initio molecular orbital (MO) theory. Calculations at the HF/3-21G(*) level, with the exception of dipole moments, give reasonable agreement with experimental data. A new MM2 force field for chlorosilanes, which includes terms for bond length shortening and bond angle compression due to the attachment of electronegative C1 atoms, has been developed on the basis of experimental and ab initio results. The new force field is generally successful in predicting structural parameters, but is unable to reproduce the dipole moments of several model systems. While dipole moment predictions are not the authors' main interest, this failure defines a shortcoming in the MM2 method. The new parameters have been applied to problems in the prediction of stereochemistries of cyclic systems, and compared with experimental results where data are available.

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Stereochemistry of Silicon.

Cited by 23 publications

References 0 publications

Pure rotational spectrum, ab initio anharmonic force field, and equilibrium structure of silyl chloride

Pure rotational spectrum, ab initio anharmonic force field, and equilibrium structure of silyl chloride

Involving Silanes

Chlorosilanes: Development and application of MM2 force field parameters

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