Some applications of the valence-bond method to problems of molecular structure. Part I. Calculations of the bond lengths of the hydrogen halides

1949 ◽  
Vol 45 ◽  
pp. 461 ◽  
Author(s):  
Ernest Warhurst
Keyword(s):  
Molecular Structure ◽  
Valence Bond ◽  
Hydrogen Halides ◽  
Bond Lengths ◽  
Bond Method

Electron Diffraction Investigation of the Molecular Structure of Trifluoromethanesulphonic acid (triflic acid)

1981 ◽  
Vol 36 (8) ◽  
pp. 917-918 ◽  
Author(s):  
György Schultz ◽  
Istvan Hargittai ◽  
Ragnhild Seip
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Diffraction Study ◽  
Heavy Atom ◽  
Electron Diffraction Study ◽  
Molecular Geometry ◽  
Triflic Acid ◽  
Electron Diffraction Investigation ◽  
Bond Angles ◽  
Bond Lengths

Abstract The molecular geometry of triflic acid is characterized by the following bond lengths (rg) and bond angles from an electron diffraction study: S-C 183.3±0.5, F-C 133.2 ±0.2, S=O 141.8±0.2, S-O 155.8±0.3 pm, S-C-F 110.3 ±0.3, F-C-F 108.6 ±0.3, C-S=O 105.4±1.1, C-S-O 102.3 ±2.3, O-S= O 109.9±0.7, and O=S=O 122.0 ±1.3°. The heavy-atom-skeleton is staggered with respect to the rotation about the S-C bond with an estimated barrier of rotation of 15 kJ mol-1.

VBPCM:  A Valence Bond Method that Incorporates a Polarizable Continuum Model

2004 ◽  
Vol 108 (28) ◽  
pp. 6017-6024 ◽  
Author(s):  
Lingchun Song ◽  
Wei Wu ◽  
Qianer Zhang ◽  
Sason Shaik
Keyword(s):  
Continuum Model ◽  
Valence Bond ◽  
Polarizable Continuum Model ◽  
Polarizable Continuum ◽  
Bond Method

The Molecular Structure of Pentafluorobenzene Sulphonyl Chloride

1983 ◽  
Vol 38 (7) ◽  
pp. 765-768
Author(s):  
Erzsébet Vajda ◽  
István Hargittai
Keyword(s):  
Molecular Structure ◽  
Electron Diffraction ◽  
Diffraction Study ◽  
Benzene Ring ◽  
Molecular Model ◽  
Electron Diffraction Study ◽  
Molecular Geometry ◽  
Bond Angles ◽  
Bond Lengths

Abstract The molecular geometry of pentafluorobenzene sulphonyl chloride is characterized by the following bond lengths (rg) and bond angles from an electron diffraction study: C-F 132.6 ± 0.3 pm, C-C 13971 ± 0.7 pm, S=O 141.5 ± 0.3 pm, S-Cl 202.7 ± 0.5 pm, C-S 179.8 ± 0.6 pm. C-S-Cl 104.8 ± 0.8°, C-S=O 108.2 ± 0.6°, O = S=O 123.6 ±1.0°, Cl-S=O 105.3 ±0.2°. The molecular model is asymmetric; the benzene ring is rotated by 61.8 ± 2.2° relative to the plane containing the S-Cl bond and bisecting the O = S = O angle. The benzene ring is not distorted considerably.

Sign in / Sign up

Export Citation Format

Share Document