Electric Literature of 206996-60-3, Redox catalysis has been broadly utilized in electrochemical synthesis due to its kinetic advantages over direct electrolysis. The appropriate choice of redox mediator can avoid electrode passivation and overpotential. 206996-60-3, Name is Cerium(III) acetate xhydrate, SMILES is CC(O[Ce](OC(C)=O)OC(C)=O)=O.[H]O[H], belongs to catalyst-ligand compound. In a article, author is Balaiu, Cosmin, introduce new discover of the category.
Iron carbonyl complexes of a rigid chelating dicarbene: A density functional theory study
The series of vegi(R) dicarbenes with a phenanthroline-like backbone synthesized by Kunz and co-workers provide rigid chelating bidentate ligands with carbon donor atoms. Such ligands can, in principle, replace two carbonyl groups in a metal carbonyl derivative leading to analogues of metal carbonyls but with weaker-field carbon-based ligands. Density functional theory has been used to investigate the structures and energetics of the iron carbonyl complexes (vegi(Me))Fe(CO)(n) (n = 3, 2) and (vegi(Me))Fe-2(CO())n (n = 7, 6, 5) of the simplest such ligands with methyl substituents. Replacement of two carbonyl groups in Fe(CO)(5) with one vegi(Me) ligand is predicted to give trigonal bipyramidal and tetragonal pyramidal isomers of the tricarbonyl (vegi(Me))Fe(CO)(3) having similar energies within similar to 2 kcal/mol suggesting a fluxional system. Removal of a carbonyl group from (vegi(Me))Fe(CO)(3 )is predicted to give singlet and triplet (vegi(Me))Fe(CO)(2) dicarbonyl structures with similar energies having a hole in the coordination sphere for the missing carbonyl group. A quintet (vegi(Me))Fe(CO)(2) structure with tetrahedral FeC4 coordination is a higher energy isomer by similar to 10 kcal/mol. The three lowest energy (vegi(Me))Fe-2(CO)(7) structures, obtained by replacing two carbonyl groups in Fe-2(CO)(9) with one vegi(Me) ligand, have the vegi(Me) ligand bridging a Fe-Fe single bond to form a six-membered Fe2CN2C ring. Isomeric (vegi(Me))Fe-2(CO)(7) structures with the vegi(Me) ligand chelated to a single iron atom forming a five-membered FeC2N2 ring lie at least 10 kcal/mol above the lowest energy isomer. The lowest energy isomers of the unsaturated (vegi(Me))Fe-2(CO)(n) (n = 6, 5) are triplet and quintet spin state structures reflecting the lower field strength of the vegi(R) ligands relative to carbonyl groups.
Electric Literature of 206996-60-3, Because enzymes can increase reaction rates by enormous factors and tend to be very specific, typically producing only a single product in quantitative yield, they are the focus of active research.you can also check out more blogs about 206996-60-3.
Reference:
Metal catalyst and ligand design,
,Ligand Template Strategies for Catalyst Encapsulation – NCBI