Related Products of 1273-94-5, hemistry, like all the natural sciences, begins with the direct observation of nature¡ª in this case, of matter. In a document type is Article, molecular formula is C14H6FeO2, molecular weight is 262.0412, and a compound is mentioned, 1273-94-5, 1,1′-Diacetylferrocene, introducing its new discovery.
Experimental charge density analysis of symmetrically substituted ferrocene derivatives
Experimental charge density analysis of three symmetrically substituted ferrocene derivatives: 1,?- dimethyl ferrocene (1), decamethyl ferrocene (2), and 1,?-diacetyl ferrocene (3) was conducted. The electron donating or accepting propensities of the ferrocene substituents were evaluated. The metal ligand interactions in all analyzed compounds were found to be similar in terms of charge density concentrations at Bond Critical Points (BCPs), laplacian values, and deformation density features. The monopole population of iron in all cases tend to be slightly negative, suggesting charge donation from Cp ligands. d orbital populations in all cases adopt values in agreement with theoretical calculations and ligand field theory. The charge distribution over analyzed molecules does not correlate with the formal oxidation potential in the analyzed compounds, as compound 2 in the currently studied structure takes the place suitable for an unsubstituted ferrocene. The non-intuitive low energy of the eclipsed conformation of 1 compound finds some explanation in the existence of a bond critical point between atoms of the two methyl groups in the structure. An asymmetry of the atomic surroundings of the two oxygen atoms in the 3 structure, reflected by the differences in charge rho(rBCP) and ?2rho(rBCP) values and the shape of deformation density in the regions of oxygen lone electron pairs, is described.
Experimental charge density analysis of symmetrically substituted ferrocene derivatives
In conclusion, we affirm that quantitative kinetic descriptions of catalytic behavior continue to serve as an indispensable tool.Related Products of 1273-94-5. In my other articles, you can also check out more blogs about 1273-94-5
Reference£º
Iron Catalysis in Organic Synthesis | Chemical Reviews,
Iron Catalysis in Organic Synthesis: A Critical Assessment of What It Takes To Make This Base Metal a Multitasking Champion