A catalyst don’t appear in the overall stoichiometry of the reaction it catalyzes, but it must appear in at least one of the elementary reactions in the mechanism for the catalyzed reaction. 37366-09-9, Name is Dichloro(benzene)ruthenium(II) dimer, molecular formula is C12H12Cl4Ru2. In a Article£¬once mentioned of 37366-09-9, Computed Properties of C12H12Cl4Ru2
delta-Acidity of benzene in [(benzene)RuII(N-N)Cl]+. Crystal structures, nuclear magnetic resonance spectra and nucleus independent chemical shifts
The ligands L1 and L2 are 1:1 condensates of acetylacetone and 2-hydrazinopyridine and 2-hydrazinobenzothiazole respectively. Reactions of these ligands with [RuCl2(C6H6)]2 in 2:1 M proportions in the presence of excess NH4PF6 yield two complexes ? dark red [(C6H6)Ru(L1)Cl]PF6 (1) and yellow [(C6H6)Ru(L2)Cl]PF6 (2). Their X-ray crystal structures have been determined. They are 1:1 electrolytes in dimethylsulfoxide (dmso). The bonding in the complexes involves significant back donation from the filled dxy orbital of the metal to the empty pi? orbital of coordinated benzene, as confirmed by the visualization of the HOMOs in 1 and 2 obtained from the density functional theory (DFT) calculations. As a consequence, in the 1H NMR spectra in dmso-d6 the benzene protons are shifted to lower values of 6.23 (in 1) and 6.37 (in 2) from 7.26 ppm of the free benzene. Thus the protons of the ligated benzene become less deshielded compared to free benzene. Further a concomitant lengthening of the C?C bonds in the coordinated benzene by ?0.04 A is observed. A pseudo-octahedral geometry of Ru(II) in 1 and 2 is stipulated from a d-d transition which gives the 10 Dq value of 24,500 in 1 and 24,000 cm?1 in 2. The NICS(0) value, an index of aromaticity, calculated at the center of the benzene ring by GIAO method at BP86/LanL2DZ level, of ?6.53 ppm in free benzene becomes more negative in 1 (?20.36 ppm) and 2 (?21.45 ppm). Thus coordinated benzene becomes more aromatic from the point of view of NICS. In addition when NICS is varied as a function of the distance (up to 0.8 A) above the center of the benzene ring, it increases in complexes 1 and 2 whereas in unbound benzene it decreases.
Balanced chemical reaction does not necessarily reveal either the individual elementary reactions by which a reaction occurs or its rate law.Computed Properties of C12H12Cl4Ru2. In my other articles, you can also check out more blogs about 37366-09-9
Reference£º
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI