Towards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexes (Q58830229)

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English	Towards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(ii) complexes	article

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scholarly article

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23 February 2020

Towards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(II) complexes (English)

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23 February 2020

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density functional theory

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inferred from title

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23 February 2020

Latévi Max Lawson Daku

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23 February 2020

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Itana Krivokapic

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23 February 2020

Andreas Hauser

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1 March 2013

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23 February 2020

Physical Chemistry Chemical Physics

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23 February 2020

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23 February 2020

3752-3763

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23 February 2020

Spin-crossover in cobalt(II) imine complexes

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Electronic relaxation phenomena following (57)Co(EC)(57)Fe nuclear decay in [Mn(II)(terpy)2](ClO4)2.(1/2)H2O and in the spin crossover complexes [Co(II)(terpy)2]X2.nH2O (X = Cl and ClO4): a Mössbauer emission spectroscopic study

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Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+

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The performance of nonhybrid density functionals for calculating the structures and spin states of Fe(II) and Fe(III) complexes

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Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes

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Comparison of density functionals for differences between the high- (T2g5) and low- (A1g1) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)(‘NHS4’)]

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Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2′-bipyridine) Complex

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Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+

1 reference

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Transition metal spin state energetics and noninnocent systems: challenges for DFT in the bioinorganic arena

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Low-temperature lifetimes of metastable high-spin states in spin-crossover and in low-spin iron(II) compounds: The rule and exceptions to the rule

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Spin-State Energetics and Spin-Crossover Behavior of Pseudotetrahedral Cobalt(III)−Imido Complexes. The Role of the Tripodal Supporting Ligand

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Spin states at a tipping point: what determines the dz2(1) ground state of nickel(III) tetra(tbutyl)porphyrin dicyanide?

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Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory

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Influence of Guest−Host Interactions on the Structural, Energetic, and Mössbauer Spectroscopy Properties of Iron(II)tris(2,2′-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded Complex

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10.1039/C3CP44336A

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23 February 2020

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23 February 2020

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