Charge distribution and bonding nature of silicon compounds. An ab initio theoretical study

Cho, Soo Gyeong; Rim, One Kwon

doi:10.1016/0166-1280(95)04275-b

Cited by 2 publications

(1 citation statement)

References 65 publications

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“…Depending on the basis set in use and the system under consideration, differences between experimental and HF-level ab initio calculations usually lie within 0.02 Å in bond lengths and within 1° in bond angles . For most of the parameters in the molecules treated in this paper, this is almost true.…”

Section: Discussionmentioning

confidence: 90%

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: Discussionmentioning

confidence: 90%

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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Experimental and DFT investigation of surface degradation of polyvinylidene fluoride membrane in alkaline solution

Zhao

Song

et al. 2011

Surface Science

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Charge distribution and bonding nature of silicon compounds. An ab initio theoretical study

Cited by 2 publications

References 65 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

Experimental and DFT investigation of surface degradation of polyvinylidene fluoride membrane in alkaline solution

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Charge distribution and bonding nature of silicon compounds. An ab initio theoretical study

Cited by 2 publications

References 65 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

Experimental and DFT investigation of surface degradation of polyvinylidene fluoride membrane in alkaline solution

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Product

Resources

About

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