Accurate structure determination of trans-2,5-di­methyl-3-hexene-2,5-diol hemihydrate, C8H16O2.0.5H2O, at 86 K. II. Discussion of the electron density distribution

H. R. van der Wal; A. Vos

doi:10.1107/S0567740879007809

Accurate structure determination of trans-2,5-dimethyl-3-hexene-2,5-diol hemihydrate, C8H16O2.0.5H2O, at 86 K. II. Discussion of the electron density distribution

H. R. van der Wal, A. Vos

Research output: Contribution to journal › Article › Academic › peer-review

Abstract

Experimental deformation densities for the title compound are compared with a smeared theoretical deformation density based on ab initio quantumchemical
calculations for a model compound (9,5,1/5,2 GTO basis set). Around the C-C bonds in the ethylene plane very good agreement with theory is obtained for the experimental D(HO,r) map. This map is based on high-order parameters of a conventional X-ray refinement, but witli scale and overall thermal motion adjusted to full-angle data. Around the O atoms where D(HO,r) is not reliable, the theoretical map is compared with a multipole map not including monopole
deformations and based on a multipole refinement with scattering factors. The multipole map clearly shows the influence of the hydrogen bonds on the deformation density.

Original language	English
Pages (from-to)	1804-1809
Number of pages	6
Journal	Acta Crystallographica Section B: Structural Science
Volume	35
DOIs	https://doi.org/10.1107/S0567740879007809
Publication status	Published - Aug-1979

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Accurate Structure Determination of trans-2,5-Dimethyl-3-hexene-2,5-diol Hemihydrate
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@article{af8dbf9c51814ca088bbe56319dd9b95,

title = "Accurate structure determination of trans-2,5-dimethyl-3-hexene-2,5-diol hemihydrate, C8H16O2.0.5H2O, at 86 K. II. Discussion of the electron density distribution",

abstract = "Experimental deformation densities for the title compound are compared with a smeared theoretical deformation density based on ab initio quantumchemicalcalculations for a model compound (9,5,1/5,2 GTO basis set). Around the C-C bonds in the ethylene plane very good agreement with theory is obtained for the experimental D(HO,r) map. This map is based on high-order parameters of a conventional X-ray refinement, but witli scale and overall thermal motion adjusted to full-angle data. Around the O atoms where D(HO,r) is not reliable, the theoretical map is compared with a multipole map not including monopoledeformations and based on a multipole refinement with scattering factors. The multipole map clearly shows the influence of the hydrogen bonds on the deformation density. ",

author = "{van der Wal}, {H. R.} and A. Vos",

year = "1979",

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doi = "10.1107/S0567740879007809",

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AU - van der Wal, H. R.

AU - Vos, A.

PY - 1979/8

Y1 - 1979/8

N2 - Experimental deformation densities for the title compound are compared with a smeared theoretical deformation density based on ab initio quantumchemicalcalculations for a model compound (9,5,1/5,2 GTO basis set). Around the C-C bonds in the ethylene plane very good agreement with theory is obtained for the experimental D(HO,r) map. This map is based on high-order parameters of a conventional X-ray refinement, but witli scale and overall thermal motion adjusted to full-angle data. Around the O atoms where D(HO,r) is not reliable, the theoretical map is compared with a multipole map not including monopoledeformations and based on a multipole refinement with scattering factors. The multipole map clearly shows the influence of the hydrogen bonds on the deformation density.

AB - Experimental deformation densities for the title compound are compared with a smeared theoretical deformation density based on ab initio quantumchemicalcalculations for a model compound (9,5,1/5,2 GTO basis set). Around the C-C bonds in the ethylene plane very good agreement with theory is obtained for the experimental D(HO,r) map. This map is based on high-order parameters of a conventional X-ray refinement, but witli scale and overall thermal motion adjusted to full-angle data. Around the O atoms where D(HO,r) is not reliable, the theoretical map is compared with a multipole map not including monopoledeformations and based on a multipole refinement with scattering factors. The multipole map clearly shows the influence of the hydrogen bonds on the deformation density.

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DO - 10.1107/S0567740879007809

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JF - Acta Crystallographica Section B: Structural Science

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