Determination of the molecular structure of gaseous dichloromethylvinylsilane, CH2CHSiMeCl2, by electron diffraction

Naumov, V. A.; Zuev, M. B.; Rankin, David W. H.; Robertson, Heather E.

doi:10.1016/0022-2860(93)07919-n

Cited by 6 publications

(19 citation statements)

References 8 publications

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“…7,10 Durig et al stated in their paper 9 that it would be very interesting to make a structure determination of VFS by GED to see whether the ab initio calculated parameters are reliable and how its structure compare to the VCS molecule. 7,8,10 We agree with this statement.…”

Section: Introductionsupporting

confidence: 56%

“…They found an experimental torsional angle φ(CCSiC) of about 104°. 8 This result is in our view quite unexpected.…”

Section: Introductionmentioning

confidence: 65%

“…7 From a van't Hoff plot the energy difference was found to be 0.090 ( 0.030 kcal/mol with the syn conformer lower in energy in the liquid phase. 7 The structural parameters of VCS have been previously determined by GED in 1994 by Naumov et al 8 with vibrational parameters based on the force field presented in the former work by Taga et al 7 Again the S/G relationship was confirmed with a composition of 33% S † Norwegian University of Science and Technology. ‡ Technische Universita ¨t Graz.…”

Section: Introductionmentioning

confidence: 90%

“…X Abstract published in AdVance ACS Abstracts, April 15, 1997. and 67% G (with error limits (19%), making the energy difference not significantly different from zero. 8 We have used their error limits and calculated the energy difference as 0.0 ( 1.0 kcal/mol, assuming a simple Boltzmann distribution. 14 However, contrary to all the evidence of a preference for the eclipsing of the vinyl group, in either conformer, in such vinylsilane molecules 1,6,11,15 (and in the 3-halopropenes and 1-butene as well [16][17][18][19] ), Naumov et al found that the Si-Cl bond deviated about 18°from the vinyl plane in the gauche conformer.…”

Section: Introductionmentioning

confidence: 99%

“…9 With this background in mind, this paper presents a combined GED and ab initio study of the VFS and the VCS molecule (Figure 1). The VCS molecule is reinvestigated by using a different set of experimental data than used by Naumov et al 8 Calculated parameters from ab initio have been used as constraints in the refinements. Theoretical vibrational parameters were estimated from normal coordinate calculations by using harmonic force fields.…”

Section: Introductionmentioning

confidence: 99%

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Methylvinyldifluorosilane and Methylvinyldichlorosilane (H₂CCHSiX₂CH₃, X = F, Cl): Structure, Conformation, and Torsional Potential As Determined by Gas-Phase Electron Diffraction and ab Initio Calculations

Johansen¹,

Hagen²,

Stølevik³

et al. 1997

J. Phys. Chem. A

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The molecular structures and conformations of methylvinyldifluorosilane (VFS), H 2 CdCHSiF 2 CH 3 , and methylvinyldichlorosilane (VCS), H 2 CdCHSiCl 2 CH 3 , have been studied by using gas-phase electron diffraction (GED) data at 25 °C. Ab initio molecular orbital (MO) calculations were used to establish constraints in the theoretical model used to analyze the GED data. These molecules exist in the gas phase as a mixture of two conformers, syn (S, torsional angle φ(CCSiC) ) 0°) and gauche (G, torsional angle φ(CCSiC) close to 120°). Relevant structural parameters for VFS (syn) are as follows: bond lengths (r g ), r(SisC vinyl ) 14)°. For VFS the experimental gas-phase composition (%) was (syn/gauche) 35/65 ((41)%. An estimated conformational energy difference ∆E°G -S ) 0.0((1.2) kcal/mol was obtained for VFS. Relevant structural parameters for VCS (syn) are as follows: bond lengths (r g ), r(SisC vinyl ) ) 1.843(4) Å, r(SisCH 3 ) ) 1.855(4) Å, r(SisCl) ) 2.051(2) Å, r(CdC) ) 1.341(6) Å; bond angles (∠ R ), ∠CSiC ) 111.6(17)°, ∠CCSi ) 123.3(17)°; torsional angle, φ(G) ) 121( 16)°. For VCS the experimental composition was (syn/gauche) 45/55 ((64)%. An estimated conformational energy difference ∆E°G -S ) 0.3((1.8) kcal/mol was obtained from this composition. Error estimates are given as 2σ (σ includes estimates of uncertainties in voltage/height measurements and correlation in the experimental data).

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Section: Introductionsupporting

confidence: 56%

“…They found an experimental torsional angle φ(CCSiC) of about 104°. 8 This result is in our view quite unexpected.…”

Section: Introductionmentioning

confidence: 65%

Section: Introductionmentioning

confidence: 90%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Methylvinyldifluorosilane and Methylvinyldichlorosilane (H₂CCHSiX₂CH₃, X = F, Cl): Structure, Conformation, and Torsional Potential As Determined by Gas-Phase Electron Diffraction and ab Initio Calculations

Johansen¹,

Hagen²,

Stølevik³

et al. 1997

J. Phys. Chem. A

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C3H6Cl2Si Dichloromethylvinylsilane

Graner¹,

Hirota²,

Iijima³

et al.

Landolt-Börnstein - Group II Molecules and Radicals

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Vinyl dichlorosilane and vinyl dibromosilane (H2CCH–SiHX2,X=Cl,Br): conformational structure and vibrational properties determined by gas-phase electron diffraction, ab initio molecular orbital calculations, and variable-temperature Raman spectroscopy

Johansen

Hagen

Haßler

et al. 2000

Journal of Molecular Structure

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Determination of the molecular structure of gaseous dichloromethylvinylsilane, CH2CHSiMeCl2, by electron diffraction

Cited by 6 publications

References 8 publications

Methylvinyldifluorosilane and Methylvinyldichlorosilane (H₂CCHSiX₂CH₃, X = F, Cl): Structure, Conformation, and Torsional Potential As Determined by Gas-Phase Electron Diffraction and ab Initio Calculations

Methylvinyldifluorosilane and Methylvinyldichlorosilane (H₂CCHSiX₂CH₃, X = F, Cl): Structure, Conformation, and Torsional Potential As Determined by Gas-Phase Electron Diffraction and ab Initio Calculations

C3H6Cl2Si Dichloromethylvinylsilane

Vinyl dichlorosilane and vinyl dibromosilane (H2CCH–SiHX2,X=Cl,Br): conformational structure and vibrational properties determined by gas-phase electron diffraction, ab initio molecular orbital calculations, and variable-temperature Raman spectroscopy

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Determination of the molecular structure of gaseous dichloromethylvinylsilane, CH2CHSiMeCl2, by electron diffraction

Cited by 6 publications

References 8 publications

Methylvinyldifluorosilane and Methylvinyldichlorosilane (H2CCHSiX2CH3, X = F, Cl): Structure, Conformation, and Torsional Potential As Determined by Gas-Phase Electron Diffraction and ab Initio Calculations

Methylvinyldifluorosilane and Methylvinyldichlorosilane (H2CCHSiX2CH3, X = F, Cl): Structure, Conformation, and Torsional Potential As Determined by Gas-Phase Electron Diffraction and ab Initio Calculations

C3H6Cl2Si Dichloromethylvinylsilane

Vinyl dichlorosilane and vinyl dibromosilane (H2CCH–SiHX2,X=Cl,Br): conformational structure and vibrational properties determined by gas-phase electron diffraction, ab initio molecular orbital calculations, and variable-temperature Raman spectroscopy

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Methylvinyldifluorosilane and Methylvinyldichlorosilane (H₂CCHSiX₂CH₃, X = F, Cl): Structure, Conformation, and Torsional Potential As Determined by Gas-Phase Electron Diffraction and ab Initio Calculations

Methylvinyldifluorosilane and Methylvinyldichlorosilane (H₂CCHSiX₂CH₃, X = F, Cl): Structure, Conformation, and Torsional Potential As Determined by Gas-Phase Electron Diffraction and ab Initio Calculations