Density Functional Theory Investigation of Decamethyldizincocene

A density functional investigation into the structure and vibrational properties of the recently synthesized,
novel, Zn(I)-containing species decamethyldizincocene has been performed. Our analysis is in agreement
with the general structural properties of the experimental results. We have corroborated the experimental
geometry as a true minimum on the global molecular energy surface, confirmed the experimental hypothesis
that the Zn atoms are in a Zn(I) state, and provided a detailed analysis of the experimentally undefined
Zn-dominant IR and Raman spectral bands of this unusual Zn(I) species.