A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals.

Keywords

Energetics, Transition metal, Density functional theory, Spin states, Spin (aerodynamics)

References

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• Spin-crossover transition metal complexes as candidates to single-molecule devices. Complexes metàl·lics amb transició d'espí com a candidats per a dispositius electrònics unimoleculars.Eliseo Ruiz Sabín, Departament de Química Inorgànica — 2014
• Comparison of density functionals for the study of the high spin low spin gap in Fe(III) spin crossover complexesJitnapa Sirirak, Darunee Sertphon, Wasinee Phonsri — 2017
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• The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O2.S. Stepanović, Davide Angelone, Maja Gruden — 2017
• The Irony of Manganocene: An Interplay between the Jahn-Teller Effect and Close-Lying Electronic and Spin StatesS. Stepanović, Matija Zlatar, Marcel Swart — 2019
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• Selective Isomer Formation and Crystallization-Directed Magnetic Behavior in Nitrogen-Confused C-Scorpionate Complexes of Fe(O3SCF3)2.J.R. Gardinier, Kristin J. Meise, Fathiya Jahan — 2019
• Strong Jahn-Teller effect at NiO4 tetrahedron in NiCo2O4 spinelDixing Ni, Shude Liu, Musheng Wu — 2020
• Density functional approximations for consistent spin and oxidation states of oxoiron complexesFilip Vlahović, Maja Gruden, S. Stepanović — 2019
• Density functional theory for studying electronic states of aqua- and oxo- first row transition metal complexesF. Vlahović — 2020
• Spin Crossover in New Iron(II) Coordination Compounds with Tris(pyrazol-1-yl)MethaneO.G. Shakirova, Л. Г. Лавренова — 2020
• Improvement of d-d interactions in Density Functional Tight Binding for Transition Metal Ions with a Ligand Field Model: Assessment of a DFTB3+U model on Nickel coordination compoundsS. Stepanović, Rui Lai, Marcus Elstner — 2020
• On the structure and reactivity of PtnCun (n = 1-7) alloy clusters.Peter L. Rodríguez‐Kessler, Adán R. Rodríguez‐Domínguez, Alvaro Muñoz‐Castro — 2021

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