Bis(heptalene) “submarine” metal dimer sandwich compounds (C12H10)2M2 (M = Ti, V, Cr, Mn, Fe, Co, Ni) View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2013-07

AUTHORS

Huidong Li, Hao Feng, Weiguo Sun, Qunchao Fan, Yaoming Xie, R. Bruce King, Henry F. Schaefer

ABSTRACT

The bis(heptalene)dimetal complexes (C12H10)2M2 of the first row transition metals from Ti to Ni are predicted by density functional theory to exhibit "submarine" sandwich structures with a pair of metal atoms sandwiched between the two heptalene rings. For the early transition metal derivatives (C12H10)2M2 (M = V, Cr) there are two types of such structures. In one structural type the metals are sandwiched between two heptahapto heptalene rings with metal-metal distances (3.5-3.8 Å) too long for direct metal-metal bonding. The other type of (C12H10)2M2 (M = V, Cr, Mn) structure has a pair of bonded metal atoms sandwiched between a fully bonded heptalene ligand and a heptalene ligand bonded to the metals only through an eight-carbon heptafulvene subunit, leaving an uncomplexed cis-1,3-diene unit. The formal metal-metal bond orders in these latter structures are 3, 2, and 1 for M = V, Cr, and Mn with predicted bond lengths of 2.5, 2.7, and 2.8 Å, respectively. For (C12H10)2Fe2 a singlet structure with each iron atom sandwiched between a hexahapto and a tetrahapto heptalene ring is energetically preferred over an alternate structure with ferrocene-like iron atoms sandwiched between two pentahapto heptalene rings. Partial bonding of each heptalene ring to the metal atoms occurs in the late transition metal derivatives (C12H10)2M2 (M = Co, Ni). This leads to an unsymmetrical structure for the cobalt derivative and a structure for the nickel derivative with each nickel atom sandwiched between a trihapto ligand and a tetrahapto ligand. More... »

PAGES

2723-2737

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00894-012-1540-y

DOI

http://dx.doi.org/10.1007/s00894-012-1540-y

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1022953274

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/22890748


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