• Bulletin of the Korean Chemical Society
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• v.34 no.4
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• pp.1051-1054
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• 2013

Closo-carborane has been considered as an efficient boron-carrier for boron neutron capture therapy (BNCT) and an attractive surrogate of lipophilic phenyl or cyclohexyl ring in drug design. Despite a great number of carborane-containing ligands have been synthesized and evaluated, molecular modeling studies of carborane ligands with macromolecules have been rarely reported. We herein describe a facile docking and scoring-function strategy of 16 carborane ligands with an estrogen receptor by using the commercial Gaussian, Chem3D Pro and Discovery Studio (DS) computational programs. Docked poses of the carborane ligands in silico exhibited similar binding modes to that of the crystal ligand in the active site of estrogen receptor. Score analysis of the best docked pose for each ligand indicated that the Ligscore1 and the Dockscore have a moderate correlation with in vitro biological activity. This is the first report on the scoring-correlation studies of carborane ligands with macromolecules. The integrated Gaussian-DS approach has a potential application for virtual screening, De novo design, and optimization of carborane ligands in medicinal chemistry.

• Korean Journal of Crystallography
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• v.19 no.1
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• pp.1-6
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• 2008

The reaction of dilithio-o-carborane with dipenyl disulfide produces a phenyl thiolated o-carborane and it has been confirmed that there is conformational similarity between the structure of the compound elucidated by X-ray crystallography and that calculated by ab initio and density functional theory.

• Bulletin of the Korean Chemical Society
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• v.32 no.7
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• pp.2249-2252
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• 2011

Two new carborane complexes containing closo- or nido-carborane diphosphine ligands with the formula: complex $[Hg(7,8-(PPh_2)_2-7,8-C_2B_9H_{10})_2]$ $CH_2Cl_2$ (1) and $[Ag_2({\mu}-Cl)_2(1,2-(P^iPr_2)_2-1,2-C_2B_{10}H_{10})_2]$ (2) have been synthesized and characterized by elemental analysis, 1H and 13C NMR spectroscopy and X-ray structure determination. The X-ray structure analyses revealed that the carborane diphosphine ligand was degraded from closo-1,2-$(PPh_2)_2-1,2-C_2B_{10}H_{10}$ to nido-[$7,8-(PPh_2)_2-7,8-C_2B_9H_{10}]^-$ in complex 1, while the closo nature of the starting ligand $1,2-(P^iPr_2)_2-1,2-C_2B_{10}H_{10}$ was retained in complex 2. In either of the two complexes, the carborane diphosphine ligand was coordinated bidentately to the Hg(II) or Ag(I) center through its two phosphorus atoms, therefore forming a five-member cheating ring between the carborane ligand and the metal center. The coordination geometry of the metal atom is distorted tetrahedron formed by $P_4$ unit in complex 1 and $P_2Cl_2$ unit in complex 2, respectively.

• Korean Journal of Crystallography
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• v.15 no.2
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• pp.88-92
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• 2004

An organometallic compound, $(C_{16}H_{21}B_{10}BrOSn)$, was synthesized from o-carborane, closo-1-[(methoxyl)methyl]-o-carborane $(HCab^o)$, and $SnMe_2Br_2$. The molecular structure of this complex has been determined by X-ray diffraction. Crystallographic data: orthorhombic, space group Pna2, a = 17.9292(15)$\AA$, b= 7.2066(4)$\AA$, c=13.0582(10)$\AA$, Z=4, V=1687.2(2) $\AA^3$. The structure was solved by direct methods and refined by full-matrix least-squares methods to give a model with a reliability factor R=0.0574 for 1724 reflections.

• Bulletin of the Korean Chemical Society
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• v.26 no.2
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• pp.231-232
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• 2005

• Proceedings of the Korean Vacuum Society Conference
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• 2010.02a
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• pp.414-414
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• 2010

KSTAR vacuum vessel has been boronized by carborane ($C_2B_{10}H_{12}$) to reduce various kinds of impurities including carbon and oxygen from the wall, since carborane is solid, non-toxic, non-explosive and is easily evaporated, while diborane ($B_2D_6$) is toxic and explosive. To find the best wall condition for the removal of contaminants before application to KSTAR, various amounts (0.3g, 0.5g, 1g) of carborane are tested in a test chamber, where filament discharge was generated in the mixture of helium and carborane with the same KSTAR target pressure (~ 5 mTorr) from base pressure (${\sim}10^-7\;Torr$). Discharge is performed by a pulse sequence mode with 3 second power on and 5 second power off. Deposited films of a-C/B:H are characterized by ellipsometery, AES and XPS, and are compared with those of KSTAR.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.18 no.2
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• pp.62-67
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• 2008

An Organometallic compound, $C_{12}H_{20}B_{10}S_2Co_2$, was synthesized from o-carborane, $Cp^*Co(S_2B_2B_{10}H_{10})$ and $BH_3{\cdot}THF$. The molecular structure of this complex has been determined by X-ray diffraction. Crystallographic data: monoclinic, space group Cc, a=15.981(4) ${\AA}$, b=15.478(17) ${\AA}$, c=12.0562(17) ${\AA}$, ${\beta}=115.063(16)^{\circ}$, Z=4, V=9683(4) ${\AA}^3$. The structure was solved by direct methods and refined by full-matrix leat-squares methods to give a model with a reliability factor R = 0.0630 for 9948 reflections.

• Journal of Radiopharmaceuticals and Molecular Probes
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• v.8 no.1
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• pp.39-44
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• 2022

The development of methods for the inert and stable radiohalogenation of targeted radiopharmaceuticals is a prerequisite for real-time diagnosis and therapy using radiohalogenated radiopharmaceuticals. Radiohalogenated carboranes demonstrate superior stability in vivo and versatile applications compared with directly labeled tyrosine analogues or synthetically modified organic compounds. Herein, we focus on the most common approaches for the radioiodination (¹²³l, ¹²⁴l, ¹²⁵l, and ¹³¹l) of carborane derivatives.

• Bulletin of the Korean Chemical Society
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• v.32 no.6
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• pp.2139-2142
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• 2011

• Korean Journal of Crystallography
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• v.18 no.1_2
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• pp.1-6
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• 2007

An Organometallic compound, $C_{16}H_{35}B_{10}IrS_2Si$, was synthesized from o-carborane, $Cp^*Ir(S_2C_2B{10}H_{10})$, and $Me_3SiCHN_2$. The molecular structure of this complex has been determined by X-ray diffraction. Crystallographic data : monoclinic, space group $P2_1/n$, $a=10.1986(12)\;{\AA}$, $b=14.834(5)\;{\AA}$, $c=17.139\;{\AA}$, ${\beta}=92.24(2)^{\circ}$, Z=4, $V=2591.0(14)\;{\AA}^3$. The structure was solved by direct methods and refined by full-matrix leat-squares methods to give a model with a reliability factor R=0.053 for 5080 reflections.