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

摘要

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 (Ph_3P)_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).