Guest-Dependent Stabilization of the Low-Spin State in Spin-Crossover Metal-Organic Frameworks.
Cong Huy PhamFrancesco PaesaniPublished in: Inorganic chemistry (2018)
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. On the basis of 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.
Keyphrases
- metal organic framework
- room temperature
- density functional theory
- single molecule
- transition metal
- water soluble
- molecular dynamics
- aqueous solution
- open label
- lymph node metastasis
- double blind
- squamous cell carcinoma
- placebo controlled
- machine learning
- clinical trial
- molecular docking
- deep learning
- randomized controlled trial