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Exchange Coupling in Oxalato‐Bridged Copper( II ) Binuclear Compounds: A Density Functional Study
Author(s) -
Cano Joan,
Alemany Pere,
Alvarez Santiago,
Verdaguer Michel,
Ruiz Eliseo
Publication year - 1998
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/(sici)1521-3765(19980310)4:3<476::aid-chem476>3.0.co;2-8
Subject(s) - copper , chemistry , coupling (piping) , density functional theory , inorganic chemistry , computational chemistry , materials science , organic chemistry , metallurgy
A recently developed computational strategy is applied to examine the influence of several factors on the exchange coupling constants of oxalato‐bridged copper( II ) binuclear complexes (shown schematically here); molecular topology, the nature of terminal ligands and selected structural parameters are discussed.