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Studies of Multicenter and Intermolecular Dihydrogen B–H···H–C Bonding in [4,8,8′‐ exo ‐{PPh 3 Cu}‐4,8,8′‐(μ‐H) 3 ‐ commo ‐3,3′‐Co(1,2‐C 2 B 9 H 9 )(1′,2′‐C 2 B 9 H 10 )]
Author(s) -
Smol'yakov Alexander F.,
Korlyukov Alexander A.,
Dolgushin Fedor M.,
Balagurova Elena V.,
Chizhevsky Igor T.,
Vologzhanina Anna V.
Publication year - 2015
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.201501029
Subject(s) - chemistry , intramolecular force , crystallography , intermolecular force , carborane , transition metal , triple bond , cluster (spacecraft) , rhenium , stereochemistry , metal , molecule , inorganic chemistry , double bond , polymer chemistry , organic chemistry , computer science , programming language , catalysis
An experimentally based and theoretical electron density study of the title compound has been carried out, giving the first experimental description for the two types of bonding: between the transition metal (i.e., Co) and the dicarbollide dianions that occurs through the open C 2 B 3 face of the nido ‐carborane and between the anionic commo cluster (i.e., Cobdc) and the transition metal (i.e., Cu) involving three unique (B–H) 3 ··· Cu bonds. The Co ··· dicarbollide and Cu ··· Cobdc bonds are shown to have a multicenter character, whereas direct Co ··· Cu interaction is found to be absent. The effect of the [Cu(PPH 3 )] + association with the Cobdc anion on the Co ··· dicarbollide bonding is discussed. The description of intramolecular Co ··· dicarbollide and intermolecular B–H ··· H–C connectivity in terms of the Hirshfeld approach and Voronoi tessellation is compared with the QTAIM results to confirm their qualitative and semiquantitative similarity.