title: Density functional theory studies of structural deformation in bis(alkynyl)diruthenium(III): Stronger Ru-Ru bonding by any means necessary.
abstract: 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.
authors.affiliation: Department of Chemistry, Purdue University, West Lafayette, Indiana 47907, USA.
authors.forename: Isiah Po-Chun
authors.initials: IP
authors.lastname: Liu
authors.forename: Tong
authors.initials: T
authors.lastname: Ren