DUGi

A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals

http://dugi.udg.edu/item/http:@@@@hdl.handle.net@@10256@@11452

Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (MnII, FeII, CoII; CrIII, MnIII, FeIII, Co III; MnIV) in polypyrazolylborato complexes. We explored the effects of substitutions at the 3 and 5 positions of the pyrazolyl rings, as well as the influence of Jahn-Teller (JT) distortions on spin-state switching. Although the stabilizations due to JT distortion are sometimes substantial, this does not lead to switching of the spin ground-state. On the other hand, electron withdrawing or donating substituents do lead to significant changes in the spin-crossover (SCO) properties of the investigated complexes

The following organizations are thanked for financial support: the Ministerio de Ciencia e Innovacion (MICINN, project number CTQ2011-25086/BQU), the DIUE of the Generalitat de Catalunya (project number 2009SGR528, Xarxa de Referencia en Quimica Teorica i Computacional), and the Serbian Ministry of Education and Science (Grant No. 172035). Financial support from MICINN (Ministry of Science and Innovation, Spain) and the FEDER fund (European Fund for Regional Development) was provided by grant UNGI08-4E-003

Royal Society of Chemistry (RSC)