Guidelines proposed for designing organic ferromagnets by using a quantum chemical approach

Onitsuka, Shohei; Aoki, Yuriko

doi:10.1007/s00214-011-1037-2

Cited by 5 publications

(3 citation statements)

References 39 publications

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“…In 1999 and 2011, we proved that Δ E ( L − H ) of conjugated organic diradicals can be predicted by minimized mixing between two nonbonding molecular orbitals (NBMOs) with a high spin stability index

L_{i j}^{\min}

. If there are more than two NBMOs, then we can use a high spin stability index L min , given by the sum of the values of

L_{i j}^{\min}

between all pairs of NBMOs, to predict Δ E ( L − H ) of conjugated organic polyradicals.…”

Section: Introductionmentioning

confidence: 98%

Development of minimized mixing molecular orbital method for designing organic ferromagnets

Zhu

Aoki

2015

J Comput Chem

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Predicting the high spin stability of organic radicals correctly for designing organic ferromagnets remains a significant challenge. We have developed a method with an index (L(min)) for predicting the high spin stability of conjugated organic radicals at the restricted open-shell Hartree-Fock level. Unitary transformations were performed for localizing the coefficients of nonbonding molecular orbitals, and subsequently the localized coefficients were used to calculate L(min) that indicates the high spin stability of conjugated organic radicals. This method can be combined with the elongation method to treat huge high spin open-shell systems. Thus, this method is useful for designing organic ferromagnets.

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L_{i j}^{\min}

. If there are more than two NBMOs, then we can use a high spin stability index L min , given by the sum of the values of

L_{i j}^{\min}

between all pairs of NBMOs, to predict Δ E ( L − H ) of conjugated organic polyradicals.…”

Section: Introductionmentioning

confidence: 98%

Development of minimized mixing molecular orbital method for designing organic ferromagnets

Zhu

Aoki

2015

J Comput Chem

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“…The energy differences for similar systems have been shown to be not strongly dependent on which hybrid functional is used. 21,22 The J value for the human cytosolic X-propyl aminopeptidase (XPNPEP1) has not been reported so far; however, the electron paramagnetic resonance (EPR) experiment for the aminopeptidase P (AMPP; EC 3.4.11.9; PepP protein) from E. coli reveals that the exchange coupling constant, J, is antiferromagnetic with |J| ≫ 2.0 cm −1 . 23 The schematic superexchange interaction 24 as shown in Figure 4 is mediated via orbital mixing from water molecule W1 with the bridges μ-H 2 O and bis(μ-carboxylato).…”

mentioning

confidence: 99%

“…From the above relation, we estimate the exchange coupling constant to be J = −5.15 cm –1 , indicating that the Mn(II)–Mn(II) atoms in the active site are weakly antiferromagnetically coupled. The energy differences for similar systems have been shown to be not strongly dependent on which hybrid functional is used. , …”

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confidence: 99%

Weak Antiferromagnetic Coupling via a Superexchange Interaction between Mn(II)–Mn(II) Ions: A QM/MM Study of the Active Site of Human Cytosolic X-Propyl Aminopeptidase P

Liu

Sim

et al. 2012

J. Phys. Chem. Lett.

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We investigate the dinuclear manganese, Mn(II)-Mn(II), active site of human cytosolic X-propyl aminopeptidase (XPNPEP1) employing the QM/MM method. The optimized structure supports two manganese atoms at the active site and excludes the possibility of a single Mn(II) atom or other combination of divalent metal ions: Ca(II), Fe(II), Mg(II). A broken symmetry solution verifies an antiferromagnetically coupled state between the Mn(II)-Mn(II) pair, which is the ground state. From the energy difference between the high spin state (HS) and the broken symmetry state (BS), we estimate the exchange coupling constant, J, to be 5.15 cm-1. Also, we observe multiple bridges (p orbitals) from solvent and two carboxylate linking to the Mn(II)-Mn(II), which leads to the weakly antiferromagnetic interaction of d5-d5 electrons through superexchange coupling.

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Nonbonding Molecular Orbital Method and Mathematical Proof for Disjoint/Non-disjoint Molecules

Aoki

Orimoto

Imamura

2016

SpringerBriefs in Molecular Science

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Guidelines proposed for designing organic ferromagnets by using a quantum chemical approach

Cited by 5 publications

References 39 publications

Development of minimized mixing molecular orbital method for designing organic ferromagnets

Development of minimized mixing molecular orbital method for designing organic ferromagnets

Weak Antiferromagnetic Coupling via a Superexchange Interaction between Mn(II)–Mn(II) Ions: A QM/MM Study of the Active Site of Human Cytosolic X-Propyl Aminopeptidase P

Nonbonding Molecular Orbital Method and Mathematical Proof for Disjoint/Non-disjoint Molecules

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