Journal
INORGANIC CHEMISTRY
Volume 54, Issue 6, Pages 2960-2969Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.5b00069
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Funding
- CALMIP [2011-2013[0851]]
- GENCI-[CINES/IDRIS] [2011-2013[085008]]
- Ministerio de Ciencia e Innovacion [CTQ2011-23156/BQU, CTQ2011-25086/BQU]
- Generalitat de Catalunya [2014SGR931, 2009SGR528, 2009SGR637, AIRE-CTP2012]
- Generalitat de Catalunya - (DIUE)
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The missing entry, namely, the C-anagostic or eta(1)-C interaction, closing the agostic-anagostic series of metal-CH(aryl) interactions is found in a bis(amidiniophosphine) P(CH)P pincer rhodium complex. The three entries, namely, agostic eta(2)-(C,H), anagostic (related to hydrogen bonding, thus recoined here as H-anagostic), and C-anagostic interactions, are unambiguously characterized by electron localization function (ELF) topological analysis. Other theoretical tools Such as noncovalent interaction (NCI) analysis and Multicenter electron delocalization indices (MCIs) support the ELF characterization. A eta(2)-(C,H) agostic interaction is evidenced by a disynaptic V(C,H) or trisynaptic V(M,C,H) ELF basin with a significant quantum topological atoms in molecules (QTAIM) atomic contribution of the metal M and a large covariance (in absolute value) with the metal core basin C(M). The C-anagostic eta(1)-C interaction is Characterized by a disynaptic V(M,C) basin, a weak covariance (in absolute value) of V(C,H) and C(M) populations, and a negligible QTAIM atomic contribution of M to V(C,H). The relevance of these ELF signatures is evidenced in a selected series of related rhodium and osmium complexes.
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