Issue 28, 2014

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

Abstract

Density Functional Theory (DFT) was used to analyse and explain spin state energetics of first-row transition metals (MnII, FeII, CoII; CrIII, MnIII, FeIII, CoIII; 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.

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

Supplementary files

Article information

Article type
Paper
Submitted
28 Dec 2013
Accepted
28 Feb 2014
First published
28 Feb 2014

Phys. Chem. Chem. Phys., 2014,16, 14514-14522

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

M. Gruden-Pavlović, S. Stepanović, M. Perić, M. Güell and M. Swart, Phys. Chem. Chem. Phys., 2014, 16, 14514 DOI: 10.1039/C3CP55488K

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