Abstract
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.
Highlights
Phosphorus atoms can be relatively incorporated into the icosahedral closo-B12H122−
The electron distribution is in disagreement with the classical electronegativity concept in multicenter bonding [5,6] and it results in areas of highly positive electrostatic potential, called σ-holes [7], on phosphorus atoms [8]
MP2.5/complete basis set (CBS) was calculated as the sum of the Møller–Plesset perturbation theory to the second order (MP2) with CBS and the scaled third-order energy contribution using the augmented correlation-consistent polarized double-zeta basis set
Summary
Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences, Flemingovo nam. 2, Institute of Inorganic Chemistry of the Czech Academy of Sciences, 25068 Husinec-Řež, Czech Republic. Institute of Inorganic Chemistry of the Czech Academy of Sciences, 25068 Husinec-Řež, Czech Republic
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