Semiempirical Molecular‐Orbital Calculations. IV. Some Metallocenes

摘要: Charge self‐consistent semiempirical calculations including all valence sigma orbitals of the ligands are reported for ferrocene, aminoferrocene, chloroferrocene, and nickelocene. The computations follow Wolfsberg—Helmholz scheme, use Slater atomic which mimic overlaps, distance dependence, SCF orbitals. An attempt is made to assign electronic excitation energies in a manner consistent with computation experiment. only assignment may be considered reasonably secure that very intense absorption at 51 200 cm−1 taken allowed component e1g←e1u orbital (fcalc/fobs=0.549/0.691). ionizing ferrocene was found a1g (−9.78 eV) nickelocene e1g (−6.874 eV). formal charge on metal positive cases. A discussion metal—ligand bonding included.