The interplay between steric repulsions and metal–metal bonding in [Ru2(μ-Cl)3(PR3)6]z+, R = H, Me, Et, z = 1, 2, 3: a hybrid QM/MM study†
Abstract
The hybrid quantum/molecular mechanics methodology is used to examine the interplay between metal–metal bonding and steric effects in a series of isostructural redox-related ruthenium dimers. Potential energy surfaces for the various electronic states arising from (d6d6)
(1+), (d5d6)
(2+) and (d5d5)
(3+) configurations are explored. Somewhat counterintuitively, the bulky groups on the phosphine