Inorganic Chemistry, Vol.48, No.13, 5608-5610, 2009
Density Functional Theory Studies of Structural Deformation in Bis(alkynyl) diruthenium(III): Stronger Ru-Ru Bonding by Any Means Necessary
Conjugated organometallic compounds diruthenium(6+) bis(alkynyl)s exhibit an unusual structure that is severely distorted from a typical D-4 paddlewheel geometry. Density functional theory calculations suggest that the distortion is driven by both the need for an enlarged highest occupied molecular orbital-lowest unoccupied molecular orbital gap and stronger Ru-Ru bonding through the formation of partial sigma and pi bonds.