• Applied Biological Chemistry
• /
• v.41 no.7
• /
• pp.550-555
• /
• 1998

For fluoro-quinolone carboxylic acid derivatives, one bond carbon-fluorine coupling constants are ranged from 249 Hz to 257 Hz regardless of positions. But geminal and vicinal carbon-fluorine coupling constants vary according to positions, namely, geminal coupling constants are ranged from 6 Hz to 23 Hz, and vicinal coupling constants are ranged from 1.9 Hz to 7 Hz. In cases of proton-fluorine couplings, three bond coupling constants are ranged from 9 Hz to 10.3 Hz, and four bond coupling constants ate ranged from 6 Hz to 8.3 Hz.

• The korean journal of orthodontics
• /
• v.27 no.5 s.64
• /
• pp.781-789
• /
• 1997

The purpose of this study was to evaluate the effects of fluoride relasing orthodontic sealant on the shear bond strength of light-and chemical-cured orthodontic rosins, to compare the shear bond strenth with light-and chemical-cured orthodontic resins, and to identify the changes of shear bond strength by rebonding in vitro. The brackets were divided into eight groups. Each group of metal brackets had different bonding mechanisms with adhesives. Group A : Transbond only Group B : Mono-Lok 2 only Group C : Light cured FluoroBond+Transbond Group D : Light cured FluoroBond+Mono-Lok 2 Group E : Transbond only(rebonded) Group F : Nomo-Lok 2 only(rebonded) Group G : Light cured FluoroBond+Transbond(rebonded) Group H : Light cured FluoroBond+Mono-Lok 2(rebonded) 65 extracted human premolars were prepared for bonding and 65 metal brackets for each group were bonded to prepared enamel surfaces of buccal surfaces as the above prescription. 24 hours bonding after, the Instron universal testing machine was used to test the shear bond strength of metal brackets to enamel. After debonding, same kind of metal brackets for each group were rebonded to prepared enamel surfaces of buccal surfaces to test the shear bond strength at the rebonding to enamel. Statistical analysis of the data was carried out Student's t-test ANOVA test, and Scheffe test using $SPSS/PC^+$ The results were as follows : 1. The order of shear bond strength was Group B(11.84MPa), Group A(10.75MPa), Group, D(9.69MPa), and Group C(9.39MPa)in lst bonded groups. 2. The order of shear bond strength was Group E(7.40MPa), Group G(6.48MPa), Group F(5.89MPa), and Group H(5.15MPa) in rebonded groups. 3. The shear bond strength of chemical cured orthodontic rosins had higher than that of light-cured orthodontic resins in all groups, but there was no statistical significance between groups(P>0.05). 4. In rebonded groups, the shear bond strength of light cured orthodontic rosins had higher than that of chemical cured orthodontic resins, but there was no statistical significance between groups(P>0.05). 5. The shear bond strength of all rebonded groups progressively decreased than that of 1st bonded groups, and there was statistical significance between groups(p<0.05, p<0.001).

• Nuclear Engineering and Technology
• /
• v.4 no.4
• /
• pp.294-300
• /
• 1972

CNDO/2 and INDO calculations have been carried out on varying geometries of methyl chloro-and fluoro-formates. Results show that the configuration in which halogen atom is trans to methyl group is the most stable. Atomic charges and overlap population show that the trans form is stabilized by conjugation of carbonyl double bend with the unshared pairs of the ether oxygen and by electrostatic attraction of carbonyl oxygen to methyl group. Dipole moments of the trans forms agree reasonably well with the experimental values but showed that any generalizations made with dipole moments from bond moments should be accepted with considerable reservations.

• Applied Chemistry for Engineering
• /
• v.5 no.3
• /
• pp.501-508
• /
• 1994

1-Ethyl-6-fluoro-1, 4-dihydro-4-oxo-7-(1-piperazinyl)quinolinea-3-car-boxylic acid-dextran was synthesized by the reaction of 1-ethyl-6-fluoro-1, 4-dihydro-4-oxo-7-(1-piperazinyl )quinoline-3-acryloyl chloride with dextran. Polymeric drug was tested for antimicrobial activity in vitro against ten species of microorganisms. Polymeric drug revealed good antibacterial activity against Bacillus subtillis ATCC 6633, Staphyloccus aureus ATCC 25923, Mycrobactertum phlei IFO 3158, Salmonella typhimurium KCTC 1925, Escherichia coli KCTC 1039, Escherichia coli ESS, Klebsiella puemouiae KCTC 1560 and Pseudomonas aeruginosa IFO 13130. Polymeric drug have no antimicrobial against Candida albicans ATCC 10231, but moderately active Micrococcus luteus ATCC 9341.

• Korean Journal of Crystallography
• /
• v.6 no.2
• /
• pp.103-110
• /
• 1995

The crystal structure of 1-Cyclopropyl-7-(2,7-diazabicyclo[3.3.0]oct-4-en-7-yl)-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (HCI salt) has been determined from single crystal x-ray diffraction study ; C20H21N3O4FCl, Monoclinic, C2/c, a=28.349(2)Å, b=11.941(2)Å, c=12.806(2)Å, β=96.428(9)°, V=4307.8Å3, T=296(2)K, Z=8, CuKα(λ=1.5418Å). The molecular structure was solved by direct method and refined by full-matrix least squares to a final R=4.96% for 2258 unique observed F0>4σ(F0) reflections and 293 parameters. The conformation of the molecule is stabilized by an intramolecular O(28)-H(28)…O(25) [2.517(4)Å, 156.7(447)°] hydrogen bond. Intermoleculars distances correspond to van der Waals contacts.

• Elastomers and Composites
• /
• v.53 no.4
• /
• pp.213-219
• /
• 2018

The degradation mechanism and physical properties of an FKM O-ring were observed with thermal aging in this experiment. From X-ray photoelectron spectroscopy (XPS) analysis, we could observe carbon (285 eV), fluoro (688 eV), and oxygen (531 eV) peaks. Before thermal aging, the concentration of fluoro atoms was 51.23%, which decreased to 8.29% after thermal aging. The concentration of oxygen atoms increased from 3.16% to 20.39%. Under thermal aging, the FKM O-ring exhibited debonding of the fluoro-bond by oxidation. Analysis of the C1s, O1s, and F1s peaks revealed that the degradation reaction usually occurred at the C-F, C-F2, and C-F3 bonds, and generated a carboxyl group (-COOH) by oxidation. Due to the debonding reaction and decreasing mobility, the glass transition temperature of the FKM O-ring increased from $-15.91^{\circ}C$ to $-13.79^{\circ}C$. From the intermittent CSR test, the initial sealing force was 2,149.6 N, which decreased to 1,156.2 N after thermal aging. Thus, under thermal aging, the sealing force decreased to 46.2%, compared with its initial state. This phenomenon was caused by the debonding reaction and decreasing mobility of the FKM O-ring. The S-S curve exhibited a 50% increase in modulus, with break at a low strain and stress state. This was also attributed to the decreasing mobility due to thermal aging degradation.

• Applied Biological Chemistry
• /
• v.39 no.3
• /
• pp.235-240
• /
• 1996

The most stable stereo conformer in non substituted benzenesulfonyl urea, 1 was the II-keto form, which the molecule was intramolecular associated(H-bond) coformer between imide group and N atom on the Pyrimidine ring. The hydrolytic degradation of 2 derivatives were proceeds by nucleophilic addition reaction(p<0) with orbital controlled intermolecular interaction between LUMO with electron donating$(\sigma<0)$ groups of 2 and HOMO of water molecule. N-(4,6-disub. pyrimid ine-2-yl)aminocarbonyl-2-(1,1-dimethoxy-2-fluoro)ethylbenze nesulfonamides,3 and N-(4,6-disub. triazine-2-yl)aminocarbonyl-2-(1,1-d imethoxy-2-fluoro)ethylbenzenesulfonamides,4 we re synthesized and their herbicidal activities in vivo against bulrush (Scirpus juncoides.) were measured by the pot test under the paddy conditions And the structure activity relationships(SAR) were analyzed by the multiple regression technique. The results of the SAR suggested that the 3 and 4 derivatives indicated dependent on the hydrophobicity of the 4,6-disubstituents and the heterocyclo group, where the optimal value $((log\;P)_{opt.}=0.89)$ of hydrophobicity was 0.89. The pyrimidine substituents, 3 showed higher herbicidal activity than the triazine substituents, 4. Among them, 4,6-dimethoxypyrimidine substituent, 3a showed the best herbicidal activity.

• Bulletin of the Korean Chemical Society
• /
• v.31 no.7
• /
• pp.1875-1880
• /
• 2010

A dicycle pyrazoline derivative, 1-phenyl-5-(p-fluorophenyl)-3,4-($\alpha$-p-fluoro-tolylenecyclohexano) pyrazoline, was synthesized and characterized by elemental analysis, IR, UV-vis, fluorescence spectra and X-ray single crystal diffraction. Density function theory (DFT) calculations were performed by using B3LYP method with 6-$311G^{**}$ basis set. The optimized geometry can well simulate the molecular structure. Vibrational frequencies were predicted, assigned and compared with the experimental values, which suggest that B3LYP/6-$311G^{**}$ method can well predict the IR spectra. Both the experimental electronic absorption spectra and the predicted ones by B3LYP/6-$311G^{**}$ method reveal three electron-transition bands, with the theoretical ones having some red shifts compared with the experimental data. Natural bond orbital analyses indicate that the absorption bands are mainly derived from the contribution of n $\rightarrow\pi^*$ and $\pi\rightarrow\pi^*$ transitions. Fluorescence spectra determination shows that the title compound can emit blue-light at about 478 nm. On the basis of vibrational analysis, the thermodynamic properties of title compound at different temperature have been calculated, revealing the correlations between $C^0_{p,m}$, $S^0_m$, $H^0_m$ and temperature.

• Journal of the Korean Chemical Society
• /
• v.36 no.6
• /
• pp.812-817
• /
• 1992

Fluorometholone $(C_{22}H_{29}FO_4)$, M.W. = 376.5, monoclinic, $P2_1$, a = 6.410(4), b = 13.431(3), c = 10.996(3)$\AA$, $\beta$ = 92.81$(3)^{\circ}$, Z = 2, F(000) = 404, T = 292K, $\lambda$(Mo-$K_\alpha$) = 0.7107$\AA$, $\mu$ = 0.57$cm^{-1}$, $D_c$ = 1.32 $g/cm^3$, $D_m$ = 1.31 $g/cm^3$ and final R = 0.032 for 1769 observed reflections. All bond lengths and angles are within normal limits. Ring A is almost planar, B ring has a highly symmetrical chair conformation and C ring is in a distorted chair conformation. Ring D is in a intermediate conformation between 13$\alpha$-14$\beta$-half-chair and 13$\alpha$-envelope. Torsion angle C(16)-C(17)-C(20)-O(20) of $-7.9^{\circ}$ is a lower value than those of $-31.9^{\circ}$ and $-16.5^{\circ}$ for 9-fluoro-6-methylprednisolone I and II respectively.

• Korean Journal of Crystallography
• /
• v.4 no.1
• /
• pp.6-10
• /
• 1993

11 β ,17 β -dihydroxy-9a-fluoro-l7a-methyl androst-4-en-3-one (Fluoxymesterone), CgoH29 FO,, orthorhombic, P2,2,2,, a=13.468(5) A, b= 19.554 (2)A, c=6.578(9)A, a=b=r=90˚, A (CuKa)=1.5406 A , Dm=1.289cm-3, Dc=1.299cm-3 and Z=4 at T=298k. The structure was solved by direct method using seminvariants of ggg Parity group and refined by the full-matrix least-square method, resulting model with reliability factor R=0.069 for 1098 unique reflection over 3σ . Ring A is an 1β-2a-half chair, 5 ring has a highly symmetrical chair conformation, C ring is in a distorted chair conformation and D ring is a 13aenveLope conformation. In the crystal structure, the molecules are packed with a hydrogen bond of 011-H23‥‥03(0.5+x, 1.5-y, 1.0-z) [1.94(9) A of H‥‥0.2.786(9)A of 0‥‥0 and 165(8) ˚ of