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A Critical Contact in Molecular Crystals

Abstract—The definitions of the critical contact and critical energy coordination number (CECN) of a molecular crystal are introduced. Some characteristics of the critical contact in the diagram of intermolecular interaction energies are discussed. The molecular coordination number (MCN) and critical coordination number (CCN) in a series of crystalline structures of homomolecular monosystem aliphatic α,ω-diols are calculated.

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ACKNOWLEDGMENTS

The authors thank Professor V.A. Blatov (Samara Center for Theoretical Materials Science) for his valuable advice.

Author information

A.M. Banaru developed the concept and method of calculation. Both authors participated in data processing and in discussing the results.

Correspondence to A. M. Banaru.

Ethics declarations

The authors declare that they have no conflict of interest.

Additional information

Translated by I. P. Obrezanova

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Banaru, A.M., Gridin, D.M. A Critical Contact in Molecular Crystals. Moscow Univ. Chem. Bull. 74, 265–272 (2019). https://doi.org/10.3103/S0027131419060051

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Keywords:

  • intermolecular contact
  • molecular coordination number
  • intermolecular interaction energy