Browsing Department of Chemistry by Subject "density functional calculations"

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    • Spin Crossover in a Hexaamineiron(II) Complex: Experimental Confirmation of a Computational Prediction 

      Bernhardt, Paul V.; Bilyj, Jessica K.; Brosius, Victor; Chernyshov, Dmitry; Deeth, Robert J.; Foscato, Marco; Jensen, Vidar Remi; Mertes, Nicole; Riley, Mark J.; Törnroos, Karl Wilhelm (Peer reviewed; Journal article, 2018-01-06)
      Single crystal structural analysis of [Fe^II(tame)_2]Cl_2⋅MeOH (tame=1,1,1‐tris(aminomethyl)ethane) as a function of temperature reveals a smooth crossover between a high temperature high‐spin octahedral d^6 state and a ...