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Two octahedral σ-borane metal (MnI and RuII) complexes containing a tripod κ3N,H,H-ligand: Synthesis, structural characterization, and theoretical topological study of the charge density

AuthorsMaelen, Juan F. van der ; Brugos, Javier; García-Álvarez, Pablo; Cabeza, Javier A.
KeywordsQuantum theory of atoms in molecules
Electron localization function
Transition-metal carbonyl complexes
Multicenter bonding
Issue Date2020
CitationJournal of Molecular Structure 1201: 127217 (2020)
AbstractTheoretical electron density (QTAIM) studies in the gas-phase have shown that the attachment of the BH3 group to the metal atom in complexes [Mn(κ3N,H,H-iPr2bzamBH3)(CO)3] (1) and [Ru(η5-C5Me5)(κ3N,H,H-iPr2bzamBH3)] (2) (HiPr2bzamBH3 = N-trihydridoborane-N,N′-bis(isopropyl) benzamidine) is symmetric in the latter but asymmetric in the former, and involves two B–H–metal interactions that are intermediate between κ1H (Shimoi type) and κ2H,B (agostic type). The herein reported results, coupled to previous ones on related complexes having a similar tripod κ3N,H,H-borane ligand, show that the bonding similarities and differences within each particular M(μ-H)2B moiety are not related to the type of metal atom, nor even to its coordination geometry, but mainly to the molecular symmetry.
Publisher version (URL)https://doi.org/10.1016/j.molstruc.2019.127217
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