ArticleThe journal of physical chemistry. C, Nanomaterials and interfaces2023
Electronic Structure and d-d Spectrum of Metal-Organic Frameworks with Transition-Metal Ions.
Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The electronic structure of metal-organic frameworks (MOFs) containing transition metal (TM) ions represents a significant and largely unresolved computational challenge due to limited solutions to the quantitative description of low-energy excitations in open d-shells. These excitations underpin the magnetic and sensing properties of TM MOFs, including the observed remarkable spin-crossover phenomenon. We introduce the effective Hamiltonian of crystal field approach to study the d-d spectrum of MOFs containing TM ions; this is a hybrid QM/QM method based on the separation of crystal structure into d- and s,p-subsystems treated at different levels of theory. We test the method on model frameworks, carbodiimides, and hydrocyanamides and a series of
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