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

Overview

Journal Chemistry

Specialty Chemistry

Date 2018 Jan 10

PMID 29315883

Citations 1

Authors

Paul V Bernhardt

Jessica K Bilyj

Victor Brosius

Dmitry Chernyshov

Robert J Deeth

Marco Foscato

Vidar R Jensen

Nicole Mertes

Mark J Riley

Karl W Tornroos

Affiliations

Soon will be listed here.

Abstract

Model: 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.

Citing Articles

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

Bernhardt P, Bilyj J, Brosius V, Chernyshov D, Deeth R, Foscato M Chemistry. 2018; 24(20):5082-5085.

PMID: 29315883 PMC: 5988046. DOI: 10.1002/chem.201705439.

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