Isomorphous Crystals from Diynes and Bromodiynes Involved in Hydrogen and Halogen Bonds

摘要: Isomorphous crystals of two diacetylene derivatives with carbamate functionality (BocNH-CH2-diyne-X, where X = H or Br) have been obtained. The main feature these structures is the original 2D arrangement (as supramolecular sheets walls) in which bond and halogen a prominent effect on whole architecture. compounds harbor neighboring (Boc protected amine) conjugated alkyne functionalities. They differ only by nature atom located at penultimate position diyne moiety, either hydrogen bromine atom. Both them adopt very similar wall organizations antiparallel carbamates beta pleated sheets). Additional weak interactions inside same walls between molecular bricks are (diyne-H···O=C) (diyne-Br···O=C), respectively. Based crystallographic coordinates, DFT (B3LYP/6-31++G(d,p)) (M06-2X/6-31++G(d,p)) calculations were performed isostructural to gain insight into intermolecular interactions.