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Sandwich Compounds of Transition Metals with Cyclopolyenes and Isolobal Boron Analogues
Author(s) -
Gribanova Tatyana N.,
Starikov Andrey G.,
Minyaev Ruslan M.,
Minkin Vladimir I.,
Siebert Matthew R.,
Tantillo Dean J.
Publication year - 2010
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200902004
Subject(s) - carbanion , borane , transition metal , boron , chemistry , hydrocarbon , aromaticity , density functional theory , metal , atom (system on chip) , crystallography , carbocation , medicinal chemistry , inorganic chemistry , molecule , computational chemistry , organic chemistry , computer science , embedded system , catalysis
Abstract A series of sandwich compounds of transition metals (M=Ni, Fe, Cr) with cyclic hydrocarbon (M(CH) n ) and borane (M(BH 2 ) n ), ligands (including mixed hydrocarbon/borane sandwiches) has been studied using density functional theory (B3LYP/6‐311+G(df,p)). Multicenter bonding between the central metal atom and basal cycloborane rings provides stabilization to planar cycloborane species. Large negative NICS values allude to aromatic character in the cycloboranes similar to the analogous cyclic hydrocarbons. The ability of cycloborane sandwiches to stabilize attached carbocations, radicals and carbanions is also assessed.