The crystal structure determination of dimethylsulphide by high-resolution neutron powder diffraction

R. M. Ibberson; P. J. McDonald; M. Pinter-Krainer

doi:10.1016/S0022-2860(97)00102-6

The crystal structure determination of dimethylsulphide by high-resolution neutron powder diffraction

R. M. Ibberson, P. J. McDonald, M. Pinter-Krainer

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9 Scopus citations

Abstract

The crystal structure of perdeuterated dimethylsulphide, S(CD₃)₂, has been solved ab initio from high-resolution neutron powder diffraction data at low temperature. The structure is triclinic, space group P1; V(c) = 179.31 Å³ at 5 K and Z = 2. A technique harnessing the anisotropy of the cell expansion with temperature has been used in order to improve the reliability of extracted intensities for the Direct Methods solution, especially in regions of severe peak overlap in the powder pattern. The structural results are discussed in relation to recent NMR experiments investigating the reorientational quantum tunnelling of methyl groups at low temperature. In particular, conclusions are made regarding the degree of coupling between individual methyl rotors.

Original language	English
Pages (from-to)	259-266
Number of pages	8
Journal	Journal of Molecular Structure
Volume	415
Issue number	3
DOIs	https://doi.org/10.1016/S0022-2860(97)00102-6
State	Published - Oct 10 1997
Externally published	Yes

Keywords

Ab initio calculation
High pressure NMR
Neutron powder diffraction
Reorientational quantum tunnelling

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10.1016/S0022-2860(97)00102-6

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title = "The crystal structure determination of dimethylsulphide by high-resolution neutron powder diffraction",

abstract = "The crystal structure of perdeuterated dimethylsulphide, S(CD3)2, has been solved ab initio from high-resolution neutron powder diffraction data at low temperature. The structure is triclinic, space group P1; V(c) = 179.31 {\AA}3 at 5 K and Z = 2. A technique harnessing the anisotropy of the cell expansion with temperature has been used in order to improve the reliability of extracted intensities for the Direct Methods solution, especially in regions of severe peak overlap in the powder pattern. The structural results are discussed in relation to recent NMR experiments investigating the reorientational quantum tunnelling of methyl groups at low temperature. In particular, conclusions are made regarding the degree of coupling between individual methyl rotors.",

keywords = "Ab initio calculation, High pressure NMR, Neutron powder diffraction, Reorientational quantum tunnelling",

author = "Ibberson, {R. M.} and McDonald, {P. J.} and M. Pinter-Krainer",

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T1 - The crystal structure determination of dimethylsulphide by high-resolution neutron powder diffraction

AU - Ibberson, R. M.

AU - McDonald, P. J.

AU - Pinter-Krainer, M.

PY - 1997/10/10

Y1 - 1997/10/10

N2 - The crystal structure of perdeuterated dimethylsulphide, S(CD3)2, has been solved ab initio from high-resolution neutron powder diffraction data at low temperature. The structure is triclinic, space group P1; V(c) = 179.31 Å3 at 5 K and Z = 2. A technique harnessing the anisotropy of the cell expansion with temperature has been used in order to improve the reliability of extracted intensities for the Direct Methods solution, especially in regions of severe peak overlap in the powder pattern. The structural results are discussed in relation to recent NMR experiments investigating the reorientational quantum tunnelling of methyl groups at low temperature. In particular, conclusions are made regarding the degree of coupling between individual methyl rotors.

AB - The crystal structure of perdeuterated dimethylsulphide, S(CD3)2, has been solved ab initio from high-resolution neutron powder diffraction data at low temperature. The structure is triclinic, space group P1; V(c) = 179.31 Å3 at 5 K and Z = 2. A technique harnessing the anisotropy of the cell expansion with temperature has been used in order to improve the reliability of extracted intensities for the Direct Methods solution, especially in regions of severe peak overlap in the powder pattern. The structural results are discussed in relation to recent NMR experiments investigating the reorientational quantum tunnelling of methyl groups at low temperature. In particular, conclusions are made regarding the degree of coupling between individual methyl rotors.

KW - Ab initio calculation

KW - High pressure NMR

KW - Neutron powder diffraction

KW - Reorientational quantum tunnelling

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U2 - 10.1016/S0022-2860(97)00102-6

DO - 10.1016/S0022-2860(97)00102-6

M3 - Article

AN - SCOPUS:0030667551

SN - 0022-2860

VL - 415

SP - 259

EP - 266

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

IS - 3

ER -

The crystal structure determination of dimethylsulphide by high-resolution neutron powder diffraction

Abstract

Keywords

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