• Bulletin of the Korean Chemical Society
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• v.31 no.11
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• pp.3385-3390
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• 2010

$Li^+$ ion complex of azacrown ether with restricted motion of freedom and pseudo-bilateral symmetry was studied by infrared spectroscopy, which has shown simplified and broadened vibrational features. The C=O and N-H stretching bands, in particular, shows anomalous broadening nearly ${\sim}50\;cm^{-1}$. The density functional calculation at the level of BP86/6-31+$G^{**}$ shows that $Li^+$ ion is trapped and rather free to move around inside the cavity, as much as about $0.70\;{\AA}$. Through the relocation of $Li^+$ ion inside the cavity, the conformational changes would occur rapidly in its symmetry $C_1\;{\rightleftarrows}\;C_2\;{\rightleftarrows}\;C_1$$. The potential barrier was obtained to be merely ~2.2 kJ/mol for $C_1\;{\rightarrow}\;C_2$. During this conformational alteration, the amide backbone twists concurrently its dihedral angle side to side about up to ${\pm}3$ degree. Selected vibrational modes were interpreted in terms of the force constant variations of local symmetry coordinates between conformations in the framework of $C_1\;{\rightleftarrows}\;C_2\;{\rightleftarrows}\;C_1$.

• Nuclear Engineering and Technology
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• v.37 no.3
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• pp.287-292
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• 2005

[ $\pi$ ]The effects of silica-based additives have been investigated to improve the creep property of a $UO_2$ pellet. The additive composition, $50wt\%SiO_2-47wt{\%}CaO-3wt\%Cr_2O_3$ (SCC), was selected according to the dihedral angle and the distribution of the second phase. It was observed that the creep rate of the $0.07 wt\%$ SCC-added $UO_2$ was slower than that of the pure $UO_2$. However, the creep rate of the $0.22 wt\%$ SCC-added $UO_2$ was about 3_48 times faster than that of the pure $UO_2$, depending on the applied stress in the lower stress range. In the case of the $0.35 wt\%$ SCC-added $UO_2$, the creep rate decreased in comparison with that of the $0.22 wt\%$ SCC-added $UO_2$. The observed enhancement in the creep rate might depend on a balance between the positive role of the viscous intergranular phase and the negative roles of the additives and the grain growth.

• Journal of Pharmaceutical Investigation
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• v.26 no.1
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• pp.55-59
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• 1996

The crystal structure of diflunisal, 2',4'-difluoro-4-hydroxy-3-biphenyl-carboxylic acid, was determined by single crystal X-ray diffraction technique. The compound was recrystallized from a mixture of acetone and water in monoclinic, space group C2/c, with $a\;=\;34.666(6),\;b\;=\;3.743(1),\;c\;=\;20.737(4)\;{\AA},\;{\beta}=\;110.57(2)^{\circ}$, and Z = 8. The calculated density is $1.324\;g/cm^3$. The structure was solved by the direct method and refined by full matrix least-squares procedure to the final R value of 0.045 for 1299 observed reflections. It was found that the molecules in the crystal are partially disordered, that is, the two equivalent conformers $(180^{\circ}$ rotated ones through C(1)-C(7)) are packed alternatively without regular symmetry or sequence. The two phenyl rings of the biphenyl group is tilted to each other by the dihedral angle of $43.3^{\circ}$. The carboxyl group at the salicylic moiety is just coplanar to the phenyl ring, and the planarity of this salicylic moiety is stabilized by an intramolecular hydrogen bond of O(3)-H(O3) O(2). The molecules are dimerized through the intermolecular hydrogen bonds at the carboxyl group in the crystal.

• Nuclear Engineering and Technology
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• v.9 no.1
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• pp.39-44
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• 1977

The configuratior and conformation of N-methyl-C-phenylalkyl-ketimine isomers, Ph-CR=N$CH_3$ (R=H, $CH_3$, $CH_3$CH$_2$), have been studied from extended Huckel molecular orbital calculations. The result shows that the E-configuration of the C=N double bond is favored compared with that of the Z-configuration. The most preferable conformation of the phenyl ring rotamer in N-methyl-C-phenylaldimine and N-methyl-C-phenylmethylketimine are the coplanar forms with regard to the C=N plane, but the conformation of the $CH_3$CH$_2$-rotamer, in N-methyl-C-phenylethyl-ketimine, the gauche form (dihedral angle between C=N and $CH_3$CH$_2$- plane=90$^{\circ}$) is favored.

• Korean Journal of Crystallography
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• v.15 no.1
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• pp.1-4
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• 2004

The title compound, $C_{18}H_{20}O_5S$, crystallized in the centrosymmetric space group $P\={1}$ with one molecule in an asymmetric unit. The S atom in the sulfonate group retains the overall tetrahedral environment of the O and C atoms with an average S-O bond of 1.420(2) ${\AA}$ for double bond and of 1.598(2) ${\AA}$ for single bond and S-C length of 1.742(3) ${\AA}$. The torsion angle C(7)-S-O(3)-C(8) is 100.3(2)$^{\circ}$ and the dihedral angle of the two planar six-membered rings is 42.73(20)$^{\circ}$.

• Journal of the Korean Chemical Society
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• v.38 no.11
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• pp.827-832
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• 1994

The crystal structure of bis(N-methylphenazinium) bis(oxalato)palladate(II) has been determined by X-ray crystallography. Crystal data: ((C_{13}H_{11}N_2)_2[Pd(C_2O_4)_2]) $M_w$ = 672.93, Triclinic, Space Group P1 (No = 2), a = 7.616(8), b = 9.842(3), c = $20.335(7)\AA$, $\alpha$ = 103.53(3), $\beta$ = 90.00(5), $\gamma$ = $112.38(5)^{\circ}$, Z = 2, $V = 1363(2){\AA}^3\;D_c = 1.639\;gcm^{-3},\;{\mu} = 7.3\;cm^{-1},\;F(000) = 680.0$. The intensity data were collected with $Mo-K\alpha$ radiation (${\lambda}$= 0.7107\;\AA)$ on an automatic four-circle diffractometer with a graphite monochromater. The structure was solved by Patterson method and refined by full matrix least-square methods using Killean & Lawrence weights. The final R and S values were $R = 0.069,\;R_w = 0.050,\;R_{all} = 0.069$ and S = 5.45 for 3120 observed reflections. Both cation and anion complexes are essentially planar and have dihedral angles of 6.3(6) and $57.06(6)^{\circ}$ between their planes. The planar complex anions are sandwiched between slightly bent cations. The interplanar separations of two triads are 3.328 and 3.463 $\AA$, respectively. The triads are stacked along b-axis, but their orientations are different based on dihedral angle $59.08(9)^{\circ}$ of two complex anions.

• Journal of the Korean Chemical Society
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• v.18 no.5
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• pp.329-340
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• 1974

Sulfadiazine, $C_{10}H_{10}N_4O_2S$, forms monoclinic crystals of space group $P21}c$ from a mixture of acetone and ethanol with $a=13.71{\pm}0.04,\;b=5.84{\pm}0.03,\;c=15.11{\pm}0.05{\AA},\;{\beta}=115.0{\pm}0.3^{\circ}$, and four molecules per cell. Three dimensional photographic data were collected with $CuK\alpha$ radiation. The structure was determined using Patterson and Fourier synthesis methods and refined by block diagonal least-squares methods with isotropic thermal parameter for all non-hydrogen atoms. The final R value was 0.15 for the 1517 observed independent reflections. The dihedral angle between the planes through the benzene ring and the pyrimidine ring is $76^{\circ}$. The conformational angle formed by the projection of the S-C(5) bond with that of N(1)-C(1) where the projection is taken along the S-N(1) bond is $77^{\circ}$. The imino nitrogen atom, N(1), and pyrimidine nitrogen atom, N(3), form intermolecular $N-H{\cdots}N$ hydrogen bond between the molecules related by center of symmetry. Amino nitrogen atom, N(4), forms two intermolecular $N-H{\cdots}O$ hydrogen bonds, with O(1) and O(2) atoms of different molecules separated by b. A two dimensional network of hydrogen bonds form infinite molecular sheets parallel to the (100) plane. Adjacent sheets are bound together by van der Waals forces.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.43 no.6
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• pp.533-539
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• 2015

Recently, guided missiles applies folding wings to save space. During wing deployment, aero force acting on wing effects significantly on deployment performance, usually aerodynamic coefficient are calculated by CFD analysis. However, Missile Datcom can calculates estimated aerodynamic coefficient very quickly by assuming wing deployment motions as dihedral angle of wing. If missile has external store, wings may need to be folded on top of each other. In this case, one of wing help or interrupt other wing deployment, locking effect. In this study, both effects were included on wing deployment performance analysis to criteria for wings locked condition and formulated wing deploy performance, and compared with wind tunnel test data. Analysis predicted vulnerable wind direction of wing deployment very well.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.41 no.12
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• pp.931-939
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• 2013

In this paper, we try to find the lifting-line method which is applicable to the conceptual design of aircraft wings, and analyze the accuracy and coverage of the method. Two methods that are extended from the lifting-line theory of Prandtl are selected. One of the methods is Weissinger's method which imposes the velocity boundary condition at the control points located at the quarter chord, and the other is Phillips's method which combines the three-dimensional vortex lifting law. Calculations are performed for an elliptic wing, a swept back wing, and a tapered unswept wing with dihedral angle and geometric twist. The aerodynamic data of the potential flow such as spanwise distributions of circulation and downwash, lift and induced drag are obtained through calculations, and these data are compared with theoretical results and wind tunnel test data. As a result, Weissinger's method showed good accuracy and reliability regardless of wing shapes, but Phillips's method revealed inaccurate results for a swept back wing.

• Bulletin of the Korean Chemical Society
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• v.30 no.5
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• pp.1157-1163
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• 2009

Complexes of Pd(btnbmtp)$Cl_2$ and Pt(btnbmptp)$Cl_2$ (btnbmtp = 2,5-bis(thiophen)-1-nonyl-3,4-bis(methylthio)- pyrrole) were prepared and their crystal structures were determined at room temperature. In the structures, the two thiophene moieties lie in cis form with an average dihedral angle of $55.26^{\circ}$ to the pyrrole frame. The luminescence properties of the free ligand and the complexes were investigated in solution and solid states. The luminescence of the compounds were not favored by substituting thiophene moieties to the pyrrole frame, compared to the unsubstituted nbmptp (nbmptp = 1-nonyl-3,4-bis(methylthio)pyrrole). In particular, thiophene substitution quenched the emission from the complexes dissolved in ,$CH_2Cl_2$ and reduced the charge transfer transitions from S atoms of the thio moieties to Pt in crystalline state, which was very characteristic of Pt(nbmptp)$Cl_2$.