Various types of non-covalent interactions contributing towards crystal packing of halogenated diphospha-dicarbaborane with an open pentagonal belt

Abstract

We have prepared 3-Cl-10-I-nido-7,8,9,11-P 2 C 2 B 7 H 7 by the reaction of 3-Cl-nido-7,8,9,11-P 2 C 2 B 7 H 8 with I 2 in the presence of AlCl 3 .The product was obtained in a yield of 49% and was characterized by NMR spectroscopy and X-ray crystallography. Quantum chemical calculations have demonstrated that the crystal structure is stabilized by hydrogen, dihydrogen and pnictogen bonds.Innerly and/or outerly substituted boron cluster hydrides (heteroboranes) of various architectures are known for various types of non-covalent intermolecular interactions and thus serve as good models for the evaluation and mutual comparison of various types of hydrogen, dihydrogen (diH), halogen (X), chalcogen, pnictogen (Pn) or even tetrel bonds.

Dihalogen and Pnictogen Bonding in Crystalline Icosahedral Phosphaboranes

“…Indeed, various chalcogen and X-bonds have been reported for closo-thiaboranes and halogenated carboranes [9][10][11]. In addition, pnictogen (Pn) bonds are known for various nido-Pn 2 C 2 B 7 H n X 9−n (Pn = P, As, Sb) molecules [12,13]. All these σ-hole interactions have been reported for single crystalline materials.…”