Molecular orbital analysis ferrocene

The extended Hiickel method, which is a semiempirical quantum chemistry method, is often used as a preliminary step in the DFT study of molecular orbital analysis. The acetylide-bridged organometallic dinuclear complexes 5.2 were studied by Halet et al. using the extended Hiickel method for qualitative analysis and DFT for additional electronic properties [97], The extended Hiickel analysis concluded that the main contribution of the Pt-C bond arises from ct type interactions while the n back-donation is very weak. The DFT/BP86 calculation gives a 2.371 eV HOMO-LUMO gap. The electronic communication parameter Hdb between the bis-ferrocene compound linked with platinum acetylide (5.3) was calculated to be 0.022 eV, compared with 0.025 eV obtained experimentally by Rapenne and coworkers using DFT and the extended Hiickel method [98],... 

A molecular orbital analysis by using DFT calculations was performed for (NN )M1(THF)2 (Fig. 9). From the point of view of reduction chemistry, the LUMO of (NN )M1(THF92 is of particular interest because it may indicate whether the ferrocene backbone is involved in the reduction process. Somewhat surprisingly, the LUMO of various metal iodides was not the same. 

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