jp6b02755_si_001.pdf (142.88 kB)
Trends in the Spin States and Mean Static Dipole Polarizability of the Group VIIIA Metallocenes
journal contribution
posted on 2016-04-13, 00:00 authored by Fernando N. N. Pansini, Fábio A. L. de SouzaBy using density functional theory,
spin states, geometries, and
mean static dipole polarizabilities of group VIIIA metallocenes M(C5H5)2 (M = Fe, Co, Ni, Ru, Rh, Pd, Os,
Ir, and Pt) are examined. For all metallocenes studied, comparison
of the polarizability of the accessible spin states reveals that the
lowest polarizability was found for the spin ground state. Therefore,
our findings indicate that the minimum polarizability principle might
be useful in determining the ground state multiplicity for transition
metal metallocenes. The metallocenes from the group 8 and group 9
possess the same multiplicity, singlet and doublet, respectively.
Additionally, one observes that the polarizability increases monotonically
with the atomic number of the central metal atom for metallocenes
from the same column. The B3LYP/ADZP is one of the most reliable procedure
tested so far to predict the static dipole polarizability of the complexes
studied here, with mean absolute deviation from the experimental data
smaller than 1.8 au.