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

Paul V BernhardtJessica K BilyjVictor BrosiusDmitry Chernyshov Robert J Deeth Marco Foscato Vidar R JensenNicole MertesMark J Riley Karl Wilhelm Törnroos

Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2018)

2015, 55, 1844], offering the first experimental validation of a functional transition-metal complex predicted by such in silico molecular design methods. Additional quantum chemical calculations offer, together with the crystal structure analysis, insight into the role of spin-passive structural components. A thermodynamic analysis based on an Ising-like mean field model (Slichter-Drickammer approximation) provides estimates of the enthalpy, entropy and cooperativity of the crossover between the high and low spin states.

Keyphrases

transition metal
density functional theory
crystal structure
single molecule
room temperature
molecular dynamics
open label
molecular dynamics simulations
randomized controlled trial
energy transfer