Molecular structure of 4,4′-sulfandiyl-bis-thiophenol from electron diffraction

György Schultz, I. Hargittai, M. Kolonits, Jozef Garbarczyk

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The molecular structure of 4,4′-sulfanidyl-bis-thiophenol (C12H10S3) has been determined by gas electron diffraction. Assuming identical geometry and D2h local symmetry for SC6H4S moieties, the following bond lengths (rg) and bond angles were obtained: CH = 1.101 ± 0.005, SH = 1.388 ± 0.019, (CC)mean = 1.400 ± 0.003, (SC)mean = 1.778 ± 0.004 Å, CarSCar = 103.5 ± 1.3, CC(S)C = 120.4 ± 0.3, C(H)C(H)H = 119.1 ± 0.9 and CSH = 94.6 ± 3.1°. Two ratational forms were found to reproduce the experimental data, characterized by dihedral angles of the benzene rings with respect to the CarSCar plane; φ{symbol}1 = 67.8 ± 2.0°, φ{symbol}2 = 4.5 ± 7.2°, and φ{symbol}1 = 69.4 ± 2.0δ, φ{symbol}2 = -26.6 ± 7.1°. Identical signs of φ{symbol}1 and φ{symbol}2 indicate that the two benzene rings are rotated in the same direction about the respective ScentralC axes.

Original languageEnglish
Pages (from-to)267-274
Number of pages8
JournalJournal of Molecular Structure
Volume160
Issue number3-4
DOIs
Publication statusPublished - 1987

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Benzene
Molecular Structure
Electron diffraction
Molecular structure
molecular structure
electron diffraction
Electrons
Bond length
Dihedral angle
Gases
Geometry
benzene
rings
dihedral angle
thiophenol
methylidyne
symmetry
geometry
gases
Direction compound

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Science (miscellaneous)
  • Atomic and Molecular Physics, and Optics

Cite this

Molecular structure of 4,4′-sulfandiyl-bis-thiophenol from electron diffraction. / Schultz, György; Hargittai, I.; Kolonits, M.; Garbarczyk, Jozef.

In: Journal of Molecular Structure, Vol. 160, No. 3-4, 1987, p. 267-274.

Research output: Contribution to journalArticle

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abstract = "The molecular structure of 4,4′-sulfanidyl-bis-thiophenol (C12H10S3) has been determined by gas electron diffraction. Assuming identical geometry and D2h local symmetry for SC6H4S moieties, the following bond lengths (rg) and bond angles were obtained: CH = 1.101 ± 0.005, SH = 1.388 ± 0.019, (CC)mean = 1.400 ± 0.003, (SC)mean = 1.778 ± 0.004 {\AA}, CarSCar = 103.5 ± 1.3, CC(S)C = 120.4 ± 0.3, C(H)C(H)H = 119.1 ± 0.9 and CSH = 94.6 ± 3.1°. Two ratational forms were found to reproduce the experimental data, characterized by dihedral angles of the benzene rings with respect to the CarSCar plane; φ{symbol}1 = 67.8 ± 2.0°, φ{symbol}2 = 4.5 ± 7.2°, and φ{symbol}1 = 69.4 ± 2.0δ, φ{symbol}2 = -26.6 ± 7.1°. Identical signs of φ{symbol}1 and φ{symbol}2 indicate that the two benzene rings are rotated in the same direction about the respective ScentralC axes.",
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AU - Kolonits, M.

AU - Garbarczyk, Jozef

PY - 1987

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N2 - The molecular structure of 4,4′-sulfanidyl-bis-thiophenol (C12H10S3) has been determined by gas electron diffraction. Assuming identical geometry and D2h local symmetry for SC6H4S moieties, the following bond lengths (rg) and bond angles were obtained: CH = 1.101 ± 0.005, SH = 1.388 ± 0.019, (CC)mean = 1.400 ± 0.003, (SC)mean = 1.778 ± 0.004 Å, CarSCar = 103.5 ± 1.3, CC(S)C = 120.4 ± 0.3, C(H)C(H)H = 119.1 ± 0.9 and CSH = 94.6 ± 3.1°. Two ratational forms were found to reproduce the experimental data, characterized by dihedral angles of the benzene rings with respect to the CarSCar plane; φ{symbol}1 = 67.8 ± 2.0°, φ{symbol}2 = 4.5 ± 7.2°, and φ{symbol}1 = 69.4 ± 2.0δ, φ{symbol}2 = -26.6 ± 7.1°. Identical signs of φ{symbol}1 and φ{symbol}2 indicate that the two benzene rings are rotated in the same direction about the respective ScentralC axes.

AB - The molecular structure of 4,4′-sulfanidyl-bis-thiophenol (C12H10S3) has been determined by gas electron diffraction. Assuming identical geometry and D2h local symmetry for SC6H4S moieties, the following bond lengths (rg) and bond angles were obtained: CH = 1.101 ± 0.005, SH = 1.388 ± 0.019, (CC)mean = 1.400 ± 0.003, (SC)mean = 1.778 ± 0.004 Å, CarSCar = 103.5 ± 1.3, CC(S)C = 120.4 ± 0.3, C(H)C(H)H = 119.1 ± 0.9 and CSH = 94.6 ± 3.1°. Two ratational forms were found to reproduce the experimental data, characterized by dihedral angles of the benzene rings with respect to the CarSCar plane; φ{symbol}1 = 67.8 ± 2.0°, φ{symbol}2 = 4.5 ± 7.2°, and φ{symbol}1 = 69.4 ± 2.0δ, φ{symbol}2 = -26.6 ± 7.1°. Identical signs of φ{symbol}1 and φ{symbol}2 indicate that the two benzene rings are rotated in the same direction about the respective ScentralC axes.

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