Dihalogen and Pnictogen Bonding in Crystalline Icosahedral Phosphaboranes

摘要

Noncovalent interactions in the single crystal of 3,6-Cl 2 - closo -1,2-P 2 B 10 H 8 and in the crystal of closo -1,7-P 2 B 10 Cl 10 ?toluene were analyzed by means of quantum chemical computations. The crystal packing in the second crystal was dominated by numerous B-Cl···Cl-B dihalogen and strong B-P···π pnictogen bonds, the latter of which were characterized by a small length of 3.08 ? and a large interaction energy value, exceeding ?10 kcal mol ?1 .