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Exchange Coupling in Metal Complexes of the Second Transition Series: A Theoretical Exploration
Author(s) -
Desplanches Cédric,
Ruiz Eliseo,
Alvarez Santiago
Publication year - 2003
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200200457
Subject(s) - chemistry , transition metal , atomic orbital , series (stratigraphy) , antiferromagnetism , density functional theory , coupling (piping) , computational chemistry , coupling constant , hybrid functional , basis set , core (optical fiber) , inductive coupling , chemical physics , condensed matter physics , organic chemistry , quantum mechanics , metallurgy , composite material , paleontology , physics , materials science , catalysis , biology , electron
Theoretical methods based on density functional theory using hybrid functionals provide good estimates of the exchange coupling constants for complexes with metals of the second transition series, with accuracy similar to that previously obtained for complexes with lighter transition metals. The influence of the basis set and effective core potentials has been analyzed. The more diffuse nature of the 4d orbitals, in comparison with the 3d ones, considerably modifies the electronic structure and, consequently, the magnetic properties enhancing the antiferromagnetic contributions. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2003)