Molecular Geometry and Electronic Structure of Copper Corroles
Rina Bhowmick,
Sabyasachi Roy Chowdhury,
Bess Vlaisavljevich
Abstract:Copper corroles are known for their
unique multiconfigurational
electronic structures in the ground state, which arise from the transfer
of electrons from the π orbitals of the corrole to the d-orbital
of copper. While density functional theory (DFT) provides reasonably
good molecular geometries, the determination of the ground spin state
and the associated energetics is heavily influenced by functional
choice, particularly the percentage of the Hartree–Fock exchange.
Using extended multireference perturbation… Show more
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