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

• The Journal of Korean Institute of Communications and Information Sciences
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• v.10 no.6
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• pp.287-295
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• 1985

Analysis and design procedures for the symmetrical and non-symmetrical interdigitated four-port microstrip couplers conssiting of symmetrical three lines is presented. The configuration is simple and a lesser number of bond wires are requires as compared to the four-line couplers which are used. Physical dimensions of 3. 6 and 10dB couplers with substrates having typical dielectric constant values of 2.55 and 10 can be found by using the tables and charts.

• Bulletin of the Korean Chemical Society
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• v.26 no.8
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• pp.1229-1234
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• 2005

The conformational, configurtational behavior and the structure of N-2-(1,4-Dioxane)-N'-(4-methylbenzenesulfonyl)-O-(4-methylphenoxy) isourea 1 has been studied using DFT method. Calculations predict the imidoyl amino group of the dioxane ring prefers axial conformation and that the tosyl and tolyl groups about the C=N bond retain E configuration. The anomeric effect controls the population of dioxane ring conformers, and anomers. Intramolecular hydrogen bonds contribute to the stability of E isomers. The computational analysis of 1 complements the X-ray findings.

• Bulletin of the Korean Chemical Society
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• v.32 no.10
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• pp.3641-3643
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• 2011

Multiconfigurational wavefunctions were adopted to study structural isomers, their isomerization reactions and excited states of $HN_3$. In addition to the known linear isomer, two new structural isomers were found. The three isomers can be classified as sp, $sp^2$ and $sp^3$ hybridized species, respectively. The sp3 hybridized species turned out to be the second most stable. Large reaction barriers among these species prevent thermal isomerizations. A low-lying $^3A'$ exists with a relative energy of 13.5 kcal/mol. Dramatic re-hybridization and bond elongation was found in the first excited $^1A"$.

• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.781-788
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• 2010

Experimental and theoretical studies show that all covalent azides possess a nonlinear azide group. They also rationalize this remarkable structural feature. We have seen that the most important non-covalent contributions in the covalently bound azides system (X-N1-N2-N3) are the $\pi$-delocalization over the entire molecule and a strong negative hyperconjugation which donates electron density from the filled $\sigma$ (X-N1) orbital into the unfilled, antibonding $\pi^*$ (N2-N3) orbital. For transition metal azide complexes, a bent configuration and a small difference between the N-N bond lengths, generally the longer one being adjacent to the transition metal, were observed.

• Computers and Concrete
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• v.19 no.2
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• pp.179-189
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• 2017

Concrete shear walls are one of the major structural lateral resisting systems in buildings. In some cases, due to the change in the occupancy of the structure or functional requirements like architectural and even mechanical ones, openings need to be provided and installed in structural walls after their construction. Providing these openings may significantly influence the structural behavior of the constructed wall. This paper considers the results of a nonlinear finite element analysis of shear walls with opening strengthened by carbon fiber reinforced polymer (CFRP) strips with different configurations. Details of bond-slip constitutive model of link elements to simulate the connections of FRP strips to concrete surface is presented. The proposed model in this research has been validated using experimental results available in the literature. The results indicated that the proposed configuration of CFRP strips significantly improved the lateral resistance and deformation capacity of the shear walls with opening.

• Proceedings of the Korean Magnestics Society Conference
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• 2011.12a
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• pp.55-56
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• 2011

We have carried out spectroscopic studies on the physical properties of graphite tiles modified by electron and proton irradiation. While increase in local order was observed in the electron-irradiated sample, structural disorder and amorphization were revealed in the proton-irradiated sample, with considerably decreased electrical conductivity. Besides, C-OH bond with a sp3 configuration was identified in the proton-irradiated sample, apparently giving rise to a narrow ESR peak ascribed to localized spins.

• Bulletin of the Korean Chemical Society
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• v.13 no.3
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• pp.265-268
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• 1992

Ruthenium(III) unsymmetrical Schiff base complexes, $[Ru(CHBPH-TP)Cl_2]$ and $K[Ru(CHBPH-HB)Cl_2]$ were synthesized, where CHBPH-TP and CHBPH-HB are 5-chloro-2-hydroxybenzophenonethiophencarba aldehydephenylenediimine and 5-chloro-2-hydroxybenzophenonehydroxybenzophe nonephenylenediimine. These Schiff bases were obtained from the reactions of 5-chloro-2-hydroxybenzophenone (CHB) and 2-thiophenecarbaldehyde (TP) or hyroxybenzophenone (HB) and 1,2-diaminobenzene. Elemental analysis, conductivity and infrared studies of the complexes suggest an octahedral geometry around ruthenium. Magnetic moments of the complexes indicate a single unpaired electron in alow spin $d^5$ configuration. The complexes are capable of catalyzing the oxidation of styrene with sodium hypochlorite in the presence of phase transfer agent. Oxidative cleavage of C=C bond is the major reaction pathway to form benzaldehyde for styrene oxidation.

• Journal of the Korean Chemical Society
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• v.26 no.2
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• pp.65-72
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• 1982

STO-3G level computations were performed on n-propylamine, n-propylamine radical and cis-and trans-ethylene diamines in order to investigate structural contributions of (n${\pi}$/m) and (n-${\sigma}^*$) structures to the energy variations accompanying the conformational changes. It was found that (5${\pi}$/5) and (4${\pi}$/4) structures had attractive and repulsive nonbonded interactions, respectively, which were approximately additive. anti(n-${\sigma}^*$) structures had more stabilzing hyperconjugative interactions than syn(n-${\sigma}^*$) structures, but due to the large internuclear repulsion the net effect was destabilizing inthe former in contrast with the net stabilizing contribution in the latter. Moreover it was found that the stabilizing ${\pi}$-nonbond structure, (5${\pi}$/5) was always cooperatively reinforced by the more stabilizing anti(n-${\sigma}^*$) interaction, whereas the destabilizing (4${\pi}$/4) structure was accompanied by the less stabilizing syn(n-${\sigma}^*$) interaction. This type of cooperativity was found general through-bond interaction of the terminal lone pair lobes split the energy levels into two, $n_+ = \frac{1}{\sqrt{2}}(n_1 + n_2)$ and $n_- = \frac{1}{\sqrt{2}}(n_1 - n_2)$, the latter being the lower level, which can be shown using simple overlap patterns of the two lobes with a common vicinal ${\sigma}^*$ orbital.

• Journal of the Korean Chemical Society
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• v.18 no.4
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• pp.223-238
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• 1974

CNDO/2 MO theoretical studies and kinetic studies of halide exchange reactions for alkylchloroformates have been carried out in order to investigate structure-reactivity relationship of alkylchloroformates. From the result of energetics, it was concluded that the most stable configuration of alkylchloroformate is that in which alkyl group and chlorine are trans to each other, and that the hindered rotation about the bond between the carbonyl carbon and alkoxy-oxygen bond is attributed to the ${\pi}-$electron delocalization. It has been found that the large charge separation is due to -M effect of carbonyl and alkoxy oxygens and-I effect of chlorine. The order of rates in solvents studied was $(CH_3)_2 > CO > CH_3CN{\gg}MeOH.$$I^->Br^->Cl^-$ in protic solvent, and of Cl^->Br^- >I^-$ in dipolar aprotic solvents. Alkyl group contribution has the decreasing order of $CH_3-> C_2H-{\gg}i-C_3H_7-.$ The solvent effect has been interpreted on the basis of initial and final state contribution. A transition state model has been suggested, and it has been proposed that the most favorable mechanism is the addition-elimination. From the results of activation parameters and electronic properties, an energy profile has been proposed. Structural factors determining reactivities of alkylchloroformates have been shown to be charge, energy level of ${\alpha}^*LUMO$ to C-Cl bond and ${\alpha}^{\ast} $antibonding strength with respect to C-Cl bond in this MO. Charge and polarizability of nucleophile, and the interaction of these effects with solvent structures are also found to be important.