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Exchange Coupling in Carboxylato‐Bridged Dinuclear Copper( II ) Compounds: A Density Functional Study
Author(s) -
RodríguezFortea Antonio,
Alemany Pere,
Alvarez Santiago,
Ruiz Eliseo
Publication year - 2001
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/1521-3765(20010202)7:3<627::aid-chem627>3.0.co;2-i
Subject(s) - bridging (networking) , copper , coupling constant , chemistry , density functional theory , diffraction , coupling (piping) , computational chemistry , crystallography , stereochemistry , materials science , organic chemistry , physics , quantum mechanics , computer network , computer science , metallurgy
A computational study of the exchange coupling is presented for a selected sample of carboxylato‐bridged dinuclear copper( II ) compounds. Model calculations have been used to examine the influence of several factors on the coupling constants: a) the electron‐withdrawing power of the bridging ligands; b) the nature of the axial ligands; c) the number of bridging carboxylato groups; d) some structural distortions frequently found in this family of compounds; and e) the coordination mode of the carboxylato bridge. Coupling constants calculated for some complete structures, as determined by X‐ray diffraction, are in excellent agreement with experimental data, confirming the ability of the computational strategy used in this work to predict the coupling constant for compounds for which experimental data are not yet available.