Related Experiment Video
Updated: Jul 9, 2026

The Synthesis, Characterization and Reactivity of a Series of Ruthenium N-triphosPh Complexes
Published on: April 10, 2015
Electron-structure calculations and bond order analysis using density functional theory of cationic dinuclear arene
Emmanuel Penka Fowe1, Bruno Therrien, Georg Süss-Fink
1Institute of Inorganic and Analytical Chemistry, University of Fribourg, Pérolles, CH-1700, Fribourg, Switzerland.
Abstract:
The structure and nature of the metal-metal bonding interaction in the cationic complexes [(eta6-C6Me6)2Ru2(mu2-H)3]+ (1), [(eta6-C6Me6)2Ru2(mu2-H)2(mu2-1,4-SC6H4Br)]+ (2), [(eta6-C6Me6)2Ru2(mu2-H)(mu2-1,4-SC6H4Br)2]+ (3), and [(eta6-C6Me6)2Ru2(mu2-1,4-SC6H4Br)3]+ (4) have been studied at the density functional theory (DFT) level using molecular orbital (MO) theory, bond order (BO) analysis, bond decomposition energy (BDE), electron localization function (ELF), and Laplacian of the density methods. The results show that there is no direct bond between the two ruthenium atoms in 1-4, the MO interaction within the diruthenium backbone being stabilized by the bridging ligands. For complex 1, the ELF clearly shows that the bond within the diruthenium backbone is through the three bridging hydride ligands, which act as a sort of glue by forming three-center two-electron bonds characterized by (Ru, H, Ru) basins with 1.8 e mostly located in the H atomic basin.
More Related Videos
Related Concept Videos
Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Aromatic Hydrocarbon Cations: Structural Overview
Removing one hydrogen from the intervening CH2 group with both...
Valence Bond Theory
Aromatic Hydrocarbon Anions: Structural Overview
Due to the absence of continuous overlap of p...
Coordination Number and Geometry

