• Bulletin of the Korean Chemical Society
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• 제31권6호
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• pp.1665-1668
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• 2010

The spin exchange interactions of $(VO)_2(H_2O){O_3P-(CH_2)_3-PO_3}{\cdot}2H_2O$ were examined by spin dimer analysis based on extended Huckel tight binding method. The strongest spin exchange interaction occurs through the super-superexchange path $J_2$ and the second strongest spin exchange interaction occurs through the superexchange interaction path $J_1$. There are two strongly interacting spin exchange paths in $(VO)_2(H_2O){O_3P-(CH_2)_3-PO_3}{\cdot}2H_2O$. Therefore, magnetic susceptibility curve of $(VO)_2(H_2O){O_3P-(CH_2)_3-PO_3}{\cdot}2H_2O$ can be well reproduced by an alternating onedimensional antiferromagnetic chain model rather than an isolated spin dimer model.

• Bulletin of the Korean Chemical Society
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• 제29권1호
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• pp.122-126
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• 2008

The magnetic properties of the organic/inorganic hybrid copper-methylenediphosphonate, Cu2(O3PCH2PO3) were examined by performing the spin dimer analysis based on the extended Hckel tight binding method. In Cu2(O3PCH2PO3) the CuO3 chains made up of edge-sharing CuO5 square pyramidal units are inter-linked by O-P-O bridges. The Cu-O-Cu superexchange interactions of the CuO3 chains are negligibly weak compared with the Cu-O…O-Cu super-superexchange interactions that occur between the CuO3 chains. The spin exchange interactions of Cu2(O3PCH2PO3) are dominated by three super-superexchange interactions, which leads to a three-dimensional antiferromagnetic spin lattice. The strongest spin exchange interactions form isolated spin dimers, which suggests that, to a first approximation, the magnetic properties can be described in terms of an isolated spin dimer model.

• Bulletin of the Korean Chemical Society
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• 제32권2호
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• pp.467-471
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• 2011

Spin exchange interactions of $(C_2N_2H_{10})[Fe(HPO_3)F_3]$ were examined by performing a spin dimer analysis based on extended Huckel tight binding method and a mapping analysis based on first principles density functional theory. Spin exchange interactions occur through the super-superexchange paths $J_1$ and $J_2$ in $(C_2N_2H_{10})[Fe(HPO_3)F_3]$. In the super-superexchange path $J_2$ magnetic orbital interactions between eg-block levels are much stronger than those from $t_{2g}$-block levels. Both electronic structure calculations show that the spin exchange interaction through the super-superexchange path $J_2$ is much stronger than that of $J_1$.

• Bulletin of the Korean Chemical Society
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• 제34권2호
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• pp.629-632
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• 2013

Many properties of inorganic compounds are sensitive to changes in the point-defect concentrations. In minerals, such changes are influenced by temperature, pressure, and chemical impurities. Olivines form an important class of minerals and are magnesium-rich solid solutions consisting of the orthosilicates forsterite $Mg_2SiO_4$ and the fayalite $Fe_2SiO_4$. Orthosilicates have an orthorhombic crystal structure and exhibit anisotropic electronic and ionic transport properties. We examined the anisotropy of the electrical conductivity of $Fe_2SiO_4$ under the assumption that the electronic conduction in $Fe_2SiO_4$ occurs via a small polaron hopping mechanism. The anisotropic electrical conductivity is well explained by the electron transfer integrals obtained from the spin dimer analysis based on tight-binding calculations. The latter analysis is expected to provide insight into the anisotropic electrical conductivities of other magnetic insulators of transition metal oxides.

• Bulletin of the Korean Chemical Society
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• 제34권11호
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• pp.3265-3268
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• 2013

The multi-hydrogen bonded systems with the solvated electrons are investigated at the B3LYP/6-311++$G^{**}$ basis set level. The symmetrical linear geometrical characteristic is common for the dimer systems, while for the tetramer system, the tetrahedron configuration is generated. The NBO charge analyses demonstrate that the multi-hydrogen-multi-electron (mH-ne) coupling exist in these anion systems, as is supported by the electrostatic potential and the molecular orbital analyses. The positive chemical shift value of the central hydrogen ($H_c$) and the negative chemical shift value of the terminal hydrogen ($H_t$) indicate that the $H_c$ is electronegative while the $H_t$ is electropositive, respectively. Strong coupling between two central hydrogen atoms is demonstrated by the large spin-spin coupling constants. The solvated electron donates significant contributions for the stability of these systems.