DFT Calculations of EPR Parameters in an Ionic Lattice of [M(CN)4]3- (M = Ni, Pd, Fe, Ru, Os) Complexes

Autor:	N.V. Vugman, Carlos E. Bielschowsky, Marcos C. Esteves, and Alexandre A. Leitão
Rok vydání:	2007
Předmět:	Cyanide Ionic bonding law.invention Hyperfine coupling chemistry.chemical_compound chemistry Computational chemistry law Lattice (order) Physical chemistry Density functional theory Physics::Chemical Physics Physical and Theoretical Chemistry Electron paramagnetic resonance
Zdroj:	The Journal of Physical Chemistry A. 111:7218-7222
ISSN:	1520-5215 1089-5639
Popis:	The electronic g-tensor and hyperfine coupling constants were calculated for cyanide coordination complexes [M(CN)4]3- (M = Ni, Pd, Fe, Ru, Os) in KCl or NaCl host lattices through an embedded calculation approach using the Density Functional Theory and compared with previous experiments. For all tested complexes, the B3LYP functional is in good agreement with the experiments for the hyperfine coupling constants. For the electronic g-tensor calculations, performed using the coupled perturbed SCF theory, some discrepancies were found, and the best agreements with the experimental values were achieved by the B3LYP functional.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a2d8609ef1275b7cb643d791d31863dc https://doi.org/10.1021/jp0701845 Zobrazit plný text záznamu