Premium
Structural modeling and magnetostructural correlations for heterobinuclear Cu(II)–Ni(II) complex
Author(s) -
Bi Siwei,
Liu Chengbu,
Zhang Changqiao
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10172
Subject(s) - dihedral angle , antiferromagnetism , ferromagnetism , condensed matter physics , density functional theory , quantum , coupling (piping) , moiety , chemistry , materials science , plane (geometry) , crystallography , computational chemistry , physics , stereochemistry , quantum mechanics , molecule , geometry , hydrogen bond , metallurgy , mathematics , organic chemistry
The magnetostructural correlation of model Cu(II)–Ni(II) heterobinuclear complexes was studied by using the broken symmetry approach within the framework of density functional theory. The antiferromagnetic coupling interaction is weakened with the decrease of the dihedral angle between the plane O1CuO2 and the plane O1NiO2 in the core moiety CuO1O2Ni of the model from 180 to 125°, in agreement with the experimental results. The ferromagnetic behavior was also predicted theoretically with dihedral angle less than 125°. The magnetic coupling interaction is reinforced with the increase of the bond angle CuONi. The relationship between the magnetic coupling interaction and the spin density localized on the magnetic centers or on the bridging O atoms was investigated. The bond angle CuONi for the model with lowest energy was determined and the theoretical value (104°) is a little more than the experimental value (99°). © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002