Dihalogen and Pnictogen Bonding in Crystalline Icosahedral Phosphaboranes

Autor: Jindřich Fanfrlík, Drahomír Hnyk
Jazyk: angličtina
Rok vydání: 2018
Předmět:
Zdroj: Crystals, Vol 8, Iss 10, p 390 (2018)
Druh dokumentu: article
ISSN: 2073-4352
DOI: 10.3390/cryst8100390
Popis: Noncovalent interactions in the single crystal of 3,6-Cl2-closo-1,2-P2B10H8 and in the crystal of closo-1,7-P2B10Cl10•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 Å and a large interaction energy value, exceeding −10 kcal mol−1.
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