Spin density in a nitronyl nitroxide free radical. Polarized neutron diffraction investigation and ab initio calculations

Zheludev, Andrei; Barone, Vincenzo; Bonnet, Michel; Delley, B.; Grand, André; Ressouche, E.; Rey, P.; Subra, R.; Schweizer, J.

doi:10.1021/ja00084a048

Cited by 234 publications

(143 citation statements)

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“…23 The determination of the spin density has been used as a criterion to predict molecule-based paramagnetic materials. 47 The DFT methods have provided good results for both the signs and magnitudes of spin densities at a lower computation cost. 48 We reported in Table 1 the calculated spin density (ρ) at the metal center for all complexes.…”

Section: Resultsmentioning

confidence: 99%

Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study

Ferreira¹,

Santos²,

Almeida³

et al. 2007

J. Braz. Chem. Soc.

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The ground state of all complexes was found to be of high spin, in accordance with the experimental proposal. The calculated structures and vibrational frequencies were also in agreement with experiment, even though comparisons were made with the solid state structure. The calculated nonlinear optical (NLO) properties were for all the compounds analyzed, using the Time Dependent Hartree-Fock (TDHF) method within the static approach, suggesting that these transition metal complexes might be considered as lead molecules to the development of novel based-molecular materials.

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Section: Resultsmentioning

confidence: 99%

Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study

Ferreira¹,

Santos²,

Almeida³

et al. 2007

J. Braz. Chem. Soc.

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“…[68][69][70][71] Full spatially resolved spin densities can be determined in neutron scattering experiments. [72][73][74][75][76][77] The expectation value of a multiplicative one-electron operator such asV ¼ P N i¼1 vðr i Þ can be calculated directly from the electron density,…”

Section: Spin Structure Of the Many-electron Wavefunctionmentioning

confidence: 99%

Spin in density‐functional theory

Jacob¹,

Reiher²

2012

Int J of Quantum Chemistry

215

224

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The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. Although density-functional theory (DFT) is widely applied in this area, the sometimes severe limitations of its currently available approximate realizations often preclude its application as a predictive theory. Here, we review the foundations of DFT applied to open-shell systems, both within the nonrelativistic and the relativistic framework. In particular, we provide an in-depth discussion of the exact theory, with a focus on the role of the spin density and possibilities for targeting specific spin states. It turns out that different options exist for setting up Kohn-Sham DFT schemes for open-shell systems, which imply different definitions of the exchangecorrelation energy functional and lead to different exact conditions on this functional. Finally, we suggest possible directions for future developments.

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“…60,61 In the former case, the spin density is equally delocalized on the two -NO groups of each NIT radical, while in the latter case, it is more delocalized on the outer -NO group of each NIT radical, with only a small contribution on the nitrogen atom of the -NO moiety linked to the Cu(II) ion. Since the Cu(II) 20 ion interacts rather strongly, i.e.…”

Section: Resultsmentioning

confidence: 99%

“…42 The magnetic behavior is then dominated by intramolecular interactions between the radicals. However, uncoordinated NO groups are known to bear non-negligible electronic density [60][61][62] and their respective geometric arrangement and distances in the crystal packing can give rise to sizeable intermolecular magnetic interactions (NIT· · · NIT interactions) that may compete with the intramolecular (NIT-NIT) ones. We have thus chosen to use different substituents on the aliphatic group of the nitronyl-nitroxide radical to afford structural diversity to our study.…”

Section: Introductionmentioning

confidence: 99%

Analysis of the Magnetic Exchange Interactions in Yttrium(III) Complexes Containing Nitronyl Nitroxide Radicals

et al. 2017

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Spin density in a nitronyl nitroxide free radical. Polarized neutron diffraction investigation and ab initio calculations

Cited by 234 publications

References 0 publications

Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study

Molecular properties of coordination compounds of the croconate ion with first-row sivalent transition metals: a quantum mechanical study

Spin in density‐functional theory

Analysis of the Magnetic Exchange Interactions in Yttrium(III) Complexes Containing Nitronyl Nitroxide Radicals

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