(Acetonitrile)(4′-phenyl-2,2′:6′,2′′-terpyridine)bis(tri-n-butylphosphine)ruthenium(II) bis(hexafluorophosphate) dichloromethane solvate

Abstract

Key indicatorsSingle-crystal X-ray study T = 293 K Mean (C-C) = 0.005 Å H-atom completeness 98% Disorder in main residue R factor = 0.050 wR factor = 0.146 Data-to-parameter ratio = 11.1 For details of how these key indicators were automatically derived from the article, see A view of the structure of (I), showing 30% probability displacement ellipsoids and a partial atomic numbering scheme. H atoms of the CH 2 Cl 2 solvate were not located. Only the major disorder components are shown. The suffix A indicates the symmetry position Àx, y, 1 2 À z.

Controlling Electron Transfer through the Manipulation of Structure and Ligand-Based Torsional Motions: A Computational Exploration of Ruthenium Donor−Acceptor Systems using Density Functional Theory

“…However, there are known structures involving aryl-substituted polypyridyl bidentate and tridentate ligands of Ru II for comparison. If we consider only cases with hydrogen atom substituents ortho to the aryl-polypyridyl coupling, then there are ∼25 well ordered instances of aryl-polypyridyl-Ru 2+ moieties within 21 separate X-ray structures where the aryl groups have either no substituents (i.e., C 6 H 5 ) or have alkyl substituents at para or meta positions. ,,− ,− Within this set the relevant dihedral angle (comparable to θ 1 ) ranges from 6°−42° with an average of 24° and a standard deviation of 10°. The broad distribution suggests that this is very likely a soft potential and that crystal packing forces may play a significant role in the variation in this dihedral angle. , Within this set there are only two structures with aryl-substituted bipyridine ligands complexed to Ru II , , and both of these have the ligand dpb.…”

“…If we consider only cases with hydrogen atom substituents ortho to the aryl-polypyridyl coupling, then there are ∼25 well ordered instances of aryl-polypyridyl-Ru 2þ moieties within 21 separate X-ray structures where the aryl groups have either no substituents (i.e., C 6 H 5 ) or have alkyl substituents at para or meta positions. 58,100,[102][103][104][105][114][115][116][117][118][119][120][121][122] Within this set the relevant dihedral angle (comparable to θ 1 ) ranges from 6°-42°w ith an average of 24°and a standard deviation of 10°. The broad distribution suggests that this is very likely a soft potential and that crystal packing forces may play a significant role in the variation in this dihedral angle.…”