In heterogeneous catalysis, catalysts provide a surface to which reactants bind in a process of adsorption. In homogeneous catalysis, catalysts are in the same phase as the reactants. Formula: C12H3Fe. Catalysts allow a reaction to proceed via a pathway that has a lower activation energy than the uncatalyzed reaction. Introducing a new discovery about 1271-51-8, Name is Vinylferrocene
This paper describes the orbital configuration which provides a basis for the understanding of the electronic structure and spectroscopic properties of 17e and 18e FcC2R and FcC4R dyads, where R is H, 1-naphthyl, 9-anthryl, 3-pyrenyl, perylenyl. DFT calculations show that destabilisation of the ferrocenyl pi orbitals upon binding a C{triple bond, long}CR group to a Cp ring leads to the metal-based a1 orbital dropping below the e1-a so that the frontier orbital configuration is (e2? -a, pi)2 (e2? -b,metal)2 (e1? -a, pi)2, (a1, metal)2. The contribution of the aryl group to the pi e2-a and e1-a orbitals varies with the annelation of the ring. The LUMO is aryl based. The calculations are consistent with the spectroscopic data for the 18e species. Oxidation to the 17e cations does not change the orbital configuration but the orbital energies are lowered by the positive charge centred on the Fe. A strongly solvatochromic transition in the near-IR, a signature for the 17e cations, is best described as an LMCT transition but the contribution of C2R and C4R to the donor and acceptor levels depends on the ionization energy of the aryl pi orbital. LMCT energies decrease from FcC2R to FcC4R dyads.
The prevalence of solvent effects in heterogeneous catalysis in condensed media has motivated developing theoretical assessments of solvent structures and their interactions with reaction intermediates and transition states. Formula: C12H3Fe, you can also check out more blogs about1271-51-8
Reference：
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