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Guest-Dependent Stabilization of the Low Spin State in Spin-Crossover Metal-Organic Frameworks

preprint
submitted on 01.03.2018 and posted on 02.03.2018 by C. Huy Pham, Francesco Paesani

Computer simulations are carried out to characterize the variation of spin crossover (SCO) behavior of the prototypical {Fe(pz)[Pt(CN)4]} metal-organic framework (MOF) upon adsorption of chemically and structurally different guest molecules. A detailed analysis of both strength and anisotropy of guest molecule-framework interactions reveals direct correlations between the mobility of the guest molecules inside the MOF pores, the rotational mobility of the pyrazine rings of the framework, and the stabilization of the low-spin state of the material. Based on these correlations, precise molecular criteria are established for predicting the spin state of {Fe(pz)[Pt(CN)4]} upon guest adsorption. Finally, predictions of the SCO temperature upon adsorption of various toxic gases demonstrate that in silico modeling can provide fundamental insights and design principles for the development of spin-crossover MOFs for applications in gas detection and chemical sensing.

Funding

U.S. Department of Energy

History

Email Address of Submitting Author

fpaesani@ucsd.edu

Email Address(es) for Other Author(s)

chp071@ucsd.edu

Institution

University of California San Diego

Country

United States

ORCID For Submitting Author

0000-0002-4451-1203

Declaration of Conflict of Interest

No conflict of interest

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