Issue 7, 1994
From the journal:

Journal of the Chemical Society, Perkin Transactions 2

The structure of phenylsulfanylacetylene, PhSCCH, as determined in the gas phase by electron diffraction, in the crystalline phase at 150 K by X-ray diffraction and by ab initio computations

Alexander J. Blake,   Paul T. Brain,   Robert O. Gould,   Hamish McNab,   David W. H. Rankin,   Heather E. Robertson,   Pedro Amaro,   Isabella Landelle  and  Michael Bühl  

Abstract

The structure of phenylsulfanylacetylene, PhSCCH, has been determined at 150 K by X-ray crystallography and in the gas phase by electron diffraction. The results indicate that although the dihedral angle between the planes of the benzene ring and the sulfanylacetylene group is ca. 10° in the solid phase, in the gas phase there is effectively free rotation about the C(ring)–S bond. Salient structural parameters are (a) for the solid phase, r[S(1)–C(2)] 168.3(2), r[S(1)–C(5)] 177.8(2), r[C(2)–C(3)] 119.2(3) and r(C–C)ring(mean) 138.8(1) pm; C(2)S(1)C(5) 102.7(1)° and C(6)C(5)S(1)C(2) 9.6(2)°; and (b) gas phase (ra), r[S(1 )–C(2)] 169.6(5), r[S(1)–C(5)] 177.3(4), r[C(2)–C(3)] 119.5(6) and r(C–C)ring(mean) 139.9(1) pm; C(2)S(1)C(5) 103.8(6)°. These values agree well with those obtained in an ab initio(HF/6-31G* and MP2/6-31G* level) study of the molecular geometry.

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Article information

DOI
https://doi.org/10.1039/P29940001429
Article type
Paper

J. Chem. Soc., Perkin Trans. 2, 1994, 1429-1434

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The structure of phenylsulfanylacetylene, PhSCCH, as determined in the gas phase by electron diffraction, in the crystalline phase at 150 K by X-ray diffraction and by ab initio computations

A. J. Blake, P. T. Brain, R. O. Gould, H. McNab, D. W. H. Rankin, H. E. Robertson, P. Amaro, I. Landelle and M. Bühl, J. Chem. Soc., Perkin Trans. 2, 1994, 1429 DOI: 10.1039/P29940001429

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