• Journal of Integrative Natural Science
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• v.5 no.2
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• pp.79-83
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• 2012

Trialkyltin n-$Bu_3SnH$, an endocrine disruptor, was slowly converted by the catalytic action of group 4 $Cp_2MCl_2$/Red-Al (M = Ti, Zr, Hf) to produce two phases of products: one is an insoluble cross-linked solid, polystannane in 7-23% yield as minor product via redistribution/dehydrocoupling combination process, and the other is an oil, hexabutyldistannane in 69-90% yield as major product via simple dehydrocoupling process. Redistribution/dehydrocoupling process first produced a low-molecular-weight oligostannane possessing partial backbone Sn-H bonds which then underwent an extensive cross-linking reaction of backbone Sn-H bonds, leading to an insoluble polystannane. This is the first exciting example of redistribution/dehydrocoupling of a tertiary hydrostannane catalyzed by early transition metallocenes.

• Journal of the Korean Society of Food Science and Nutrition
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• v.33 no.10
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• pp.1668-1675
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• 2004

The effect of pH on surface hydrophobicity, sulfhydryl group, infrared spectrum, SDS-PAGE (sodium dodecyl sulfate-polyacrylamide gel electrophoresis) pattern and enthalpy was investigated in recovered protein from mackerel and frozen blackspotted croaker by alkaline processing. Hydrophobic residue in myofibrillar protein exposed to the surface of protein, and hydrophobic interaction were the highest around 6$0^{\circ}C$. The surface hydrophobicity was different between myofibrillar protein and myofibrillar protein including sarcoplasmic protein (recovered protein). The peak at 1636 c $m^{-l}$ was increased with pH, and the recovered protein was unfolded in alkali pH. Difference of surface and total sulfhydryl group at pH 7.0 and 10 was comparative high, and decrease of surface sulfhydryl group indicated formation of S-S bonds. Mackerel and frozen blackspotted croaker in alkaline pH showed bands of polymerized myosin heavy chain on SDS-PAGE pattern. The transition temperatures of recovered protein were 33.1, 44.3 and 65.5$^{\circ}C$. Gelation of recovered protein from alkali processing was estimated by increase of $\beta$-sheet structure by pH treatment, S-S bonds by oxidation of surface sulfhydryl group in heating, polymerization of myosin heavy chain in order.r.

• Journal of Microbiology and Biotechnology
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• v.24 no.4
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• pp.483-488
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• 2014

In order to improve the expression of heat-resistant xylanase XYNB from Aspergillus niger SCTCC 400264, XynB has been cloned into Pichia pastoris secretary vector pPIC9K. The XynB production of recombinant P. pastoris was four times that of E. coli, and the $V_{max}$ and specific activity of XynB reached $2,547.7{\mu}mol/mg$ and 4,757 U/mg, respectively. XynB still had 74% residual enzyme activity after 30 min of heat treatment at $80^{\circ}C$. From the van der Waals force analysis of XYNB (ACN89393 and AAS67299), there is one more oxygen radical in AAS67299 in their catalytic site, indicating that the local cavity is much more free, and it is more optimal for substrate binding, affinity reaction, and proton transfer, etc, and eventually increasing enzyme activity. The H-bonds analysis of XYNB indicated that there are two more H-bonds in the 33rd Ser of XYNB (AAS67299) than in the 33rd Ala(ACN89393 ), and two H-bonds between Ser70 and Asp67.

• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.881-886
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• 2010

A novel Schiff base N-(2,4-dinitro-phenyl)-N'-(1-phenyl-ethylidene)-hydrazine has been synthesized and structurally characterized by X-ray single crystal diffraction, elemental analysis, IR spectra and UV-vis spectrum. The crystal belongs to monoclinic with space group P21/n. The molecules are connected via intermolecular O-$H{\cdots}O$ hydrogen bonds into 1D infinite chains. The crystal structure is consolidated by the intramolecular N-$H{\cdots}O$ hydrogen bonds. weak intermolecular C-$H{\cdots}O$ hydrogen bonds link the molecules into intriguing 3D framework. Furthermore, Density functional theory (DFT) calculations of the structure, stabilities, orbital energies, composition characteristics of some frontier molecular orbitals and Mulliken charge distributions of the title compound were performed by means of Gaussian 03W package and taking B3LYP/6-31G(d) basis set. The time-dependent DFT calculations have been employed to calculate the electronic spectrum of the title compound, and the UV-vis spectra has been discussed on this basis. The results show that DFT method at B3LYP/6-31G(d) level can well reproduce the structure of the title compound.

• Bulletin of the Korean Chemical Society
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• v.34 no.12
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• pp.3641-3648
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• 2013

Energy transfer and bond dissociation of $C-H_{methyl}$ and $C-H_{ring}$ in excited toluene in the collision with $H_2$ and $D_2$ have been studied by use of classical trajectory procedures at 300 K. Energy lost by the vibrationally excited toluene to the ground-state $H_2/D_2$ is not large, but the amount increases with increasing vibrational excitation from 5000 and $40,000cm^{-1}$. The principal energy transfer pathway is vibration to translation (V-T) in both systems. The vibration to vibration (V-V) step is important in toluene + $D_2$, but plays a minor role in toluene + $H_2$. When the incident molecule is also vibrationally excited, toluene loses energy to $D_2$, whereas it gains energy from $H_2$ instead. The overall extent of energy loss is greater in toluene + $D_2$ than that in toluene + $H_2$. The different efficiency of the energy transfer pathways in two collisions is mainly due to the near-resonant condition between $D_2$ and C-H vibrations. Collision-induced dissociation of $C-H_{methyl}$ and $C-H_{ring}$ bonds occurs when highly excited toluene ($55,000-70,400cm^{-1}$) interacts with the ground-state $H_2/D_2$. Dissociation probabilities are low ($10^{-5}{\sim}10^{-2}$) but increase exponentially with rising vibrational excitation. Intramolecular energy flow between the excited C-H bonds occurring on a subpicosecond timescale is responsible for the bond dissociation.

• Bulletin of the Korean Chemical Society
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• v.31 no.7
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• pp.1881-1886
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• 2010

Hydrothermal reaction of zinc(II) salts with 5-sulfoisophthalic acid monosodium salt ($NaO_3SC_6H_3$-1,3-(COOH)$_2$, $NaH_2$-SIP) and 1,10-phenanthroline (phen) led to two new compounds, [Zn(phen)$_3$$\cdot2H_2SIP\cdot4H_2O$ (1) and [Zn(phen)$_2(H_2O)_2]\cdot2H_2SIP\cdot2H_2O$ (2). They were characterized by element analysis, IR spectroscopy, thermalgravimetric analysis (TGA), X-ray powder diffraction (XRD), and single-crystal X-ray diffraction. Both compounds 1-2 represent the first example of Zn/phen/SIP system. The Zn (II) ion in 1 is six-coordinated by six nitrogen atoms from three phen molecules, and the $H_2SIP^-$ ligands engage in the formation of hydrogen bond. The Zn(II) ion in 2 is coordinated by four nitrogen atoms from two phen molecules and two oxygen atoms from two water molecules. Moreover, both 1 and 2 are assembled into 3D supramolecular architectures by hydrogen bonds (O-H$\ldots$O) and $\pi-\pi$ interactions. Solvent water molecules occupying voids of the compounds serve as receptors or donors of the extensive O-H$\ldots$O hydrogen bonds.

• Archives of Pharmacal Research
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• v.2 no.2
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• pp.99-110
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• 1979

The crystal structure of sulfapyridine, $C_{11}H_{11}N_{3}O_{2}S$, has been determined by X-ray diffraction method. The compound crystallizees in the monoclinic space group C2/c with a = 12, 80(4), b= 11.72(4), $c= 15.36(5){\AA}, {\beta}= 94(3)^{\circ}$and Z = 8. A total of 1133 observed reflections were collected by the Weissenberg method with CuKaradiation. Structure was solved by the heavy atom method and refined by isostropic block-diagonal least-squares method to the R value of 0.14. The nitrogen in the pyridine ring of sulfapyridine is associated with an extra-annular hydrogen. The C (benzene ring) S-N-C (pyridine ring) group adopts the gauche form with a fonformational angle of $71^{\circ}$. The benzene ring are inclined at angle of $84^{\circ}.to the pyridine ring plane. Sulfapyridine shows three different hydrogen bonding in the crystal. They are two N-H...O hydrogen bonds with the distance of 2.90 and 2.98${\AA}$ respectively, and on N-H...N with the distance of 3.06 ${\AA}$.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.08a
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• pp.207-207
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• 2011

Aromatic nitriles possess versatile utilities and are indispensible not only in organic synthesis but also in chemical industry. In fact, the nitrile group is an important precursor for various functional groups such as aldehydes, amines, amidines, tetrazoles, amides, and their carboxyl derivatives. Representative methods for the preparation of organonitriles with cyanide-containing reagents are the Sandmeyer and Rosenmund-von Braun reactions. Recently, a catalytic route to aryl nitriles has been reported on the basis of the chelation-assisted C-H bond activation or metal-catalyzed cyanation of haloarenes. In those cyanation protocols, the "CN" unit is provided from metal-bound precursors of MCN (M=Cu, K, Na, Zn), TMSCN, or K3Fe(CN)6. Additionally, it can be generated in situ from nitromethane or acetone cyanohydrin. Herein, we report the first example of generating "CN" from two different, readily available precursors, ammonia and N,N-dimethylformamide (DMF). In addition, its synthetic utility is demonstrated through the Pd-catalyzed cyanation of arene C-H bonds.

• Archives of Pharmacal Research
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• v.5 no.2
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• pp.79-86
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• 1982

Sulfisoxazole, $C-{11}H_{13}N_{3}S$, crystallized in the orthohombic system, space group Pbca, with a = 14.492(1), b = 11.563(1), c = 14.900(2) $\AA$ and Z = 8. Intensities for 1867(1360 observed) unique reflections were measured on a four-circle diffractometer wirh CuKa radiation ($\lambda$ = 1.5418$\AA$). The structure was solved by heavy atom methods and refined by full-matrix least-squares procedures to a final R of 0.094. The benzene ring plane makes an angle of $68^{\circ}C$ with the plane of the isoxazole ring, which is plannar. The conformational angle formed by the torsional angle C(4)-S-N(2)-C(7) is $54^{\circ}C$. There are two intermolecular hydrogen bonds in the structure. One of them is of the type N-H...H with the length 2.915$\AA$. Thus two dimensional networks of hydrogen bonds form infinite moelcular sheets parallel to the (001) plane. Adjacent sheets are bound together by van der Waals forces.

• Journal of the Korean Vacuum Society
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• v.15 no.1
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• pp.50-56
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• 2006

We investigated the adsorption of benzene and pyridine on $Si(5\;5\;12)-2\times1$ at 80 K by using variable-low temperature scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. The benzene molecule most strongly binds to two adatoms on the D3 and D2 units in a tilted butterfly configuration, which consists of $di-\sigma$ bonds between C atoms and Si adatoms and two C=C double bonds in the benzene molecule Pyridine molecules interact with adatom(s) on the D2 and D3 units through both Si-N dative bonding and $di-\sigma$ bonds. The dative bonding through the lone pair electrons of N atom produces a vertical configuration (pyridine-like), which is more stable than $di-\sigma$ bonds $Di-\sigma$ bonds can be formed either through Si-N1 and Si-C4 or Si-C2 and Si-C5.