BIBLIOS

Tipo
Artigos em Revista

Tipo de Documento
Artigo Completo

Título
Calculation of Magnetic Couplings in Hydrogen-Bonded Cu(II) Complexes Using Density Functional Theory

Participantes na publicação
Nuno A. G. Bandeira (Author)
Boris Le Guennic (Author)

Resumo
The performance of recent density functionals for computation of molecular magnetic coupling constants (J) in hydrogen-bonded systems is evaluated. A survey of six Cu(II) dinuclear complexes is considered. The global accuracy trend is GGAs < meta-GGAs < hybrid-GGAs ≈ hybrid meta-GGAs. Hybrid meta-GGAs do not generally provide any improvement over well-established hybrid functionals such as B3LYP. It is also seen that spin projection values agree best with experiment if one uses functionals that either have large quantities of exact exchange such as B2PLYP or functionals with long-range Coulomb screening such as CAM-B3LYP or LC-?PBE, thus suggesting that these provide a description that is free from self-interaction errors.


Suporte
The Journal of Physical Chemistry A

Identificadores da Publicação
ISSN - 1089-5639

Editora
American Chemical Society (ACS)



Identificadores do Documento
DOI - https://doi.org/10.1021/jp300618v
URL - http://dx.doi.org/10.1021/jp300618v

Identificadores de Qualidade
Web Of Science Q3 (2020) - 2.781 - CHEMISTRY, PHYSICAL - SCIE
SCIMAGO Q2 (2020) - 0.756 - Physical and Theoretical Chemistry
Web Of Science Q2 (2020) - 2.781 - PHYSICS, ATOMIC, MOLECULAR & CHEMICAL - SCIE