A Critical Contact in Molecular Crystals

Abstract

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.