Investigation of putative arene-C-H···π(quasi-chelate ring) interactions in copper(I) crystal structures

Chem Commun (Camb). 2014 Jun 7;50(45):5984-6. doi: 10.1039/c4cc02040e. Epub 2014 Apr 25.

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).