CONDON 3.0: An Updated Software Package for Magnetochemical Analysis‐All the Way to Polynuclear Actinide Complexes

Abstract

An update to the computational framework CONDON, introducing the ability to model and predict the magnetic and electronic properties of polynuclear exchanged-coupled actinide systems, such as homonuclear and heteronuclear coordination clusters of 5f ions, is presented. The program can intuitively fit experimental magnetic and spectroscopic data from multiple sources simultaneously, under consideration of a "full model" ligand field theory Hamiltonian. CONDON accounts simultaneously for all aspects relevant to the magnetic characteristics: interelectronic repulsion, ligand field potential, spin-orbit coupling, interatomic exchange interactions, and applied magnetic field. As exemplified by several examples, CONDON represents the first program package able to accurately describe single-ion effect in exchange-coupled actinide systems, limited only by available computational resources.

Polyoxotungstate Archetype {P4W27} and its 3d Derivatives

“…To gain further insight into the magnetic properties, we modeled the data employing the computational framework CONDON [18] . In order to avoid over‐parametrization, for KN‐1 we assumed D 3 h symmetry as approximation of the local ligand field symmetry, and considered all 252 microstates of a d 5 electron configuration as well as the values for the Racah parameters B and C and the one‐electron spin‐orbit coupling constant ζ 3d given in Table 2.…”

Conductive Self-Assembled Monolayers of Paramagnetic {CoIICo4III} and {Co4IICo2III} Coordination Clusters on Gold Surfaces

“…The computational framework CONDON (Schilder and Lueken, 2004; Speldrich et al, 2011, 2018) was used to analyze the magnetic data of 1 in more detail. Standard values (Griffith, 1971) for the Racah parameters ( B = 1,115 cm −1 , C = 4,366 cm −1 ) and the one-electron spin-orbit coupling constant (ζ 3d = 533 cm −1 ) are used to analyze the Co II center using the “full” basis of microstates of a d 7 valence electron configuration (120 microstates).…”

Borohydride as Magnetic Superexchange Pathway in Late Lanthanide Borohydrides

“…We start modeling the data with β‐Gd(BH 4 ) 3 , since these centers are isotropic spin centers of S = 7/2 to a very good approximation. For this compound, we are using the spin‐only option of the computational framework CONDON, while we later on use the “full” model option. According to the structural information, the Gd 3+ ions constitute the corners of a cubic lattice.…”