Aromaticity and ring currents in ferrocene and two isomeric sandwich complexes

作者：Bean David E; Fowler Patrick W^*; Morris Michael J

来源：Journal of Organometallic Chemistry, 2011, 696(10): 2093-2100.

DOI：10.1016/j.jorganchem.2010.11.014

• Ferrocene
• Ring currents
• Aromaticity

Ring currents induced in the ferrocene molecule and its two hypothetical isomers (eta(4)-C(4)H(4))Fe(eta(6)-C(6)H(6)) and (eta(3)-C(3)H(3))Fe(eta(7)-C(7)H(7)) by an external magnetic field directed along the principal axis are plotted within the ipsocentric approach (at the B3LYP/6-31GB3LYP/6-31G** level). The carbocyclic ligands in all three species are found to be aromatic, i.e. to support individual diatropic ring currents, with formal charges that are consistent with the 4n + 2 rule and the +2 oxidation state of iron.

• 出版日期2011-5-15