Investigation of putative arene-C–H⋯π(quasi-chelate ring) interactions in copper(i) crystal structures

Abstract

Evidence for C–H⋯π(CuCl⋯HNCS) interactions, i.e. C–H⋯π(quasi-chelate ring) where a six-membered quasi-chelate ring is closed by an N–H⋯Cl hydrogen bond, is presented based on crystal structure analyses of (Ph₃P)₂Cu[ROC(S)N(H)Ph]Cl. Similar intramolecular interactions are identified in related literature structures. Calculations suggest that the energy of attraction provided by such interactions approximates 3.5 kcal mol⁻¹.