Investigation of topology of intermolecular interactions in the benzene–acetylene co-crystal by different theoretical methods View Full Text


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Article Info

DATE

2014-10

AUTHORS

Oleg V. Shishkin, Roman I. Zubatyuk, Andrey V. Maleev, Roland Boese

ABSTRACT

Crystal structure of benzene–acetylene co-crystal was analysed based on calculated energies of intermolecular interactions between basic molecules located in asymmetric part of unit cell and their neighbours belonging to their first coordination sphere. It is demonstrated that the basic structural motif of the crystal is represented by infinite chains formed by the hydrogen-bonded benzene and acetylene molecules. Energy of interaction of the basic pair of molecules to neighbours within the chain is 2.2 times higher than the energy of interactions with molecules of any neighbouring chain. This ratio almost does not depend on method of calculation of interaction energy. Also, results of calculations were compared with analysis of topology of electron density distribution in crystal. The possibility to find the basic structural motif of the crystal based on properties of intermolecular bond critical points is demonstrated. More... »

PAGES

1547-1552

References to SciGraph publications

  • 2012. Weak Intermolecular Interactions: A Supermolecular Approach in HANDBOOK OF COMPUTATIONAL CHEMISTRY
  • 2001-07. Chemistry beyond the molecule in NATURE
  • Identifiers

    URI

    http://scigraph.springernature.com/pub.10.1007/s11224-014-0413-7

    DOI

    http://dx.doi.org/10.1007/s11224-014-0413-7

    DIMENSIONS

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