Title : Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2':6',2″-Terpyridine, 2,2'-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational Study.

Pub. Date : 2015 Dec 21

PMID : 26636830






1 Functional Relationships(s)
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1 Both correlated CASSCF/NEVPT2 and spin-unrestricted B3LYP-based DFT calculations show a significant delocalization of the spin density from the Co(I) dxz,yz orbitals toward the empty pi* orbitals located on the two central pyridine fragments in the trans position. pyridine mitochondrially encoded cytochrome c oxidase I Homo sapiens