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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.