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Crystal structures of 2-chloropyridine and 2-fluoropyridine: Isostructural crystal packing or not?

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Abstract

In order to investigate how halogen substituents influence the crystal packing of 2-halogenpyridines, the crystal structure of 2-chloropyridine was determined and the crystal packing motives of 2-fluoropyridine and 2-chloropyridine were analyzed based on ab initio quantum-chemical calculations of the intermolecular interaction energy, using the MP2/6-311G(d,p) method.

Graphical Abstract

The limits of the classification of isostructurality—a detailed analysis of the molecular arrangement of 2-chloropyridine and 2-fluoropyridine in solid state.

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Notes

  1. The “Molecular Shell calculation” option allows to find all molecules for which the distance between the atoms of the basic molecule and its symmetric equivalent is shorter than the van der Waals radii sum plus 1Å at least for one pair of the atoms.

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Acknowledgments

We are grateful to the Cluster of Excellence RESOLV (EXC1069) funded by the Deutsche Forschungsgemeinschaft for financial support.

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Authors and Affiliations

  1. Institute for Crystallography, RWTH Aachen, Jaegerstr. 17–19, 52066, Aachen, Germany

    V. Vasylyeva

  2. CRS4, Piscina Manna 1, 09010, Pula, Italy

    D. W. M. Hofmann

  3. Inorganic Chemistry I, Ruhr-University Bochum, Universitaetsstraße 150, 44801, Bochum, Germany

    K. Merz

Authors
  1. V. Vasylyeva
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  2. D. W. M. Hofmann
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  3. K. Merz
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Corresponding author

Correspondence to K. Merz.

Additional information

This contribution is for the special issue honoring Oleg Shishkin’s memory.

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Vasylyeva, V., Hofmann, D.W.M. & Merz, K. Crystal structures of 2-chloropyridine and 2-fluoropyridine: Isostructural crystal packing or not?. Struct Chem 27, 331–339 (2016). https://doi.org/10.1007/s11224-015-0603-y

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  • DOI: https://doi.org/10.1007/s11224-015-0603-y

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