The effective position of radical substitution on pyridine ligands for the exchange interaction in 1:2 complexes of paramagnetic ion and organic radicals: A DFT study

  • Zhang J
  • Wang L
  • Wang R
 et al. 
  • 5


    Mendeley users who have this article in their library.
  • 7


    Citations of this article.


A theoretical study for 1:2 complexes of paramagnetic ion and organic radicals were carried out. The density functional theory (DFT) technique was used with the B3LYP functional employing the LEE-Yang-Parr correlation functional in conjunction with a hybrid exchange functional. Calculations presented revealed that pyridine ligands bearing organic radicals not at 3- but 4- position should be employed for the design and the construction of a super high-spin complex by Cu(hfac)2with a strong intramolecular ferromagnetic coupling.

Author-supplied keywords

  • Density functional theory calculation
  • Organic radical
  • Paramagnetic ion
  • Pyridine ligands

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document


Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free