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.
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A.M. Banaru developed the concept and method of calculation. Both authors participated in data processing and in discussing the results.
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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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DOI: https://doi.org/10.3103/S0027131419060051