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A. M. Banaru, D. M. Gridin

A critical contact in molecular crystals

Abstract

Definitions of a critical contact and of a critical energetic coordination number (CECN) are introduced. Some characteristics of the critical contact in an intermolecular energy diagram are discussed. A calculation of molecular and critical coordination numbers in the series of crystal structures of homomolecular monosystem aliphatic α,ω-diols is performed.
Key words: intermolecular contact, molecular coordination number, energy of intermolecular interaction.
Moscow University Chemistry Bulletin.
2019, Vol. 60, No. 6, P. 351 		   
Copyright (C) Chemistry Dept., Moscow State University, 2002
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