Probing the geometric structures and bonding mechanisms of CuI hybrid clusters: Cu4I4−/0

We present a theoretical investigation on the geometric structures and bonding mechanisms in Cu4I4−/0 clusters using density functional theory calculations. Different density functional methods (B3LYP, PBE, and BPW91) assign the relative energies to these isomers. The results showed that Cu4I4− anion has a C2h symmetric planar structure with the four I atoms surrounding the Cu4 rhombic framework, whereas Cu4I4 neutral adopts D2d symmetric V-shaped structure. Bond length, Wiberg bond order, and molecular orbital analyses suggest that the CuI interactions in Cu4I4−/0 are weak. Interestingly, Cu4I4− anion exhibits significant aromaticity.Graphical abstractCu4I4− anion has a C2h symmetric planar structure with the four I atoms surrounding the Cu4 rhombic framework and exhibits significant aromaticity.

Source: Computational and Theoretical Chemistry - July 27, 2018 Category: Chemistry Source Type: research