Theoretical study of the magnetic interaction for M–O–M type metal oxides. Comparison of broken-symmetry approaches

Onishi, Taku; Takano, Yu; Kitagawa, Yasutaka; Kawakami, Takashi; Yoshioka, Yasunori; Yamaguchi, Kizashi

doi:10.1016/s0277-5387(01)00591-5

Cited by 61 publications

(49 citation statements)

References 36 publications

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“…Aullón et al performed UB3LYP calculations on binuclear [(Tp)Cu] 2 (μ-O) 2 complexes (Tp = tris(pyrazolyl)borate) to examine the effect of the substituents of the Tp ligands on dioxygen activation and stabilization (Aullón et al, 2006). Previously, we investigated the magnetic couplings and the potential energy surface for the reversible binding process of the model of Hc using unrestricted Hartree-Fock and spinpolarized density functional theory (DFT) (Becke's half and half LYP (UBHandHLYP), UB3LYP, and UBLYP) (Takano et al, 2009;Takano et al, 2001;Takano and Yamaguchi, 2007). In this model, each Cu ion is coordinated by three methylimidazole.…”

Section: Fig 1 Coordinating Ligands Utilized For the Biomimetic Modmentioning

confidence: 99%

“…Magnetic coupling constants (J ab ) can be experimentally determined by the measurement of magnetic susceptibility. Recent development of computational techniques of quantum chemistry has made theoretical calculations of J ab values possible (Takano et al, 2001). Let us consider the superexchange interactions between Cu(II)L 3 (L: ligand) fragments via peroxide.…”

Section: Magnetic Coupling Constant (J Ab )mentioning

confidence: 99%

“…If each spin is mainly localized on one site (a or b site), as illustrated in I of Fig. 3, we can estimate J ab values between magnetic sites on the basis of the Heisenberg model (Onishi et al, 2001;Salem, 1982;Soda et al, 2000;Takano et al, 2008;Takano et al, 2002a;Takano et al, 2001;Takano et al, 2000;Takano and Yamaguchi, 2007) using the energy gap by spin-polarized DFT calculations between the highest spin (HS) and lowest spin (LS) states,…”

Section: Magnetic Coupling Constant (J Ab )mentioning

confidence: 99%

“…However, spin-polarized DFT solutions in the LS states usually exhibit the broken symmetry problem (Isobe et al, www.intechopen.com 2002; Mitani et al, 2000a;Onishi et al, 2001;Salem, 1982;Takano et al, 2008;Takano et al, 2002a;Takano et al, 2001;Takano et al, 2000;Takano and Yamaguchi, 2007). Spin projection of the broken symmetry solutions should be carried out to eliminate the spin contaminations.…”

Section: Magnetic Coupling Constant (J Ab )mentioning

confidence: 99%

“…In order to obtain molecular orbital-theoretical explanation of the magnetic interactions, the natural orbitals of the spin-polarized DFT solutions were determined by diagonalizing their first-order density matrices (Onishi et al, 2001;Salem, 1982;Takano et al, 2008;Takano et al, 2002a;Takano et al, 2001;Takano et al, 2000;Takano and Yamaguchi, 2007) as…”

Section: Natural Orbitalsmentioning

confidence: 99%

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Chemical Indices of the Biomimetic Models of Oxyhemocyanin and Oxytyrosinase

Takano¹,

Yamaguchi²,

Nakamura³

2011

Biomimetic Based Applications

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Section: Fig 1 Coordinating Ligands Utilized For the Biomimetic Modmentioning

confidence: 99%

Section: Magnetic Coupling Constant (J Ab )mentioning

confidence: 99%

Section: Magnetic Coupling Constant (J Ab )mentioning

confidence: 99%

Section: Magnetic Coupling Constant (J Ab )mentioning

confidence: 99%

Section: Natural Orbitalsmentioning

confidence: 99%

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Chemical Indices of the Biomimetic Models of Oxyhemocyanin and Oxytyrosinase

Takano¹,

Yamaguchi²,

Nakamura³

2011

Biomimetic Based Applications

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Cocrystallization mechanism of poly(3‐hexyl thiophenes) with different amount of chain regioregularity

Pal

Nandi

2006

J of Applied Polymer Sci

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ABSTRACT:The overall crystallization rates of poly (3-hexyl thiophene) (P3HT) cocrystals with different amount of regioregularity of the components are measured using differential scanning calorimetry (DSC). Two pairs of cocrystals with varying compositions of the component polymers (viz P3HT(R) (regioregularity 92 mol %)/P3HT-2 (regioregularity 82 mol %), and P3HT-2/P3HT-1 (regioregularity 75 mol %)) are used. The crystallization rate at the same isothermal crystallization temperature (T c ) decreases with increasing regioregularity. The low Avrami exponent values (0.15-1.0) in all the samples suggest the presence of rigid amorphous portion, which cannot diffuse out quickly from the crystal growth front (soft impingement). Analysis of crystallization rate using Laurintzen-Hoffman (L-H) growth rate theory indicates Regime I to Regime II transition in all the samples. The product of lateral and end surface energy values ( e ) increases gradually with increasing regioirregularity in the blend. Analysis of values indicates chain extension of the components in the melt of the blend and the entropy of activation (⌬S I-II ) of the cocrystals are higher than those of the components. The entropy of cocrystallization (⌬S c ) values are 1-2.4 e.u for P3HT(R)/P3HT-2 system and 0.5-1 e.u for P3HT-2/P3HT-1 system.

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Risk factors for functional limitations in patients with long‐standing ankylosing spondylitis

Ward¹,

Weisman²,

Davis³

et al. 2005

Arthritis & Rheumatism

117

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Results. The 326 patients (74% men) had a mean ؎ SD age of 55.0 ؎ 10.7 years, a mean duration of AS symptoms of 31.7 ؎ 10.2 years, and a mean BASFI score of 40.7 ؎ 25.6. BASFI scores increased with higher lifetime occupational physical activity (r ‫؍‬ 0.31; P < 0.0001), the number of comorbid conditions (r ‫؍‬ 0.25; P < 0.0001), and the duration of AS (r ‫؍‬ 0.12; P ‫؍‬ 0.04). BASFI scores were higher among current smokers compared with former/nonsmokers (55.5 versus 38.9; P ‫؍‬ 0.0002), and among nonwhites compared with whites (49.9 versus 39.3; P ‫؍‬ 0.02). In multivariable analyses, lifetime occupational physical activity, current smoking, education level, number of comorbid conditions, and family history were significantly associated with BASFI scores. The same risk factors were associated with the HAQS. Conclusion. Functional limitations in patients with AS for >20 years are greater among those with a history of more physically demanding jobs, more comorbid conditions, and among smokers, and are less severe among those with higher levels of education and a family history of AS.

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Theoretical study of the magnetic interaction for M–O–M type metal oxides. Comparison of broken-symmetry approaches

Cited by 61 publications

References 36 publications

Chemical Indices of the Biomimetic Models of Oxyhemocyanin and Oxytyrosinase

Chemical Indices of the Biomimetic Models of Oxyhemocyanin and Oxytyrosinase

Cocrystallization mechanism of poly(3‐hexyl thiophenes) with different amount of chain regioregularity

Risk factors for functional limitations in patients with long‐standing ankylosing spondylitis

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