• Bulletin of the Korean Chemical Society
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• v.22 no.7
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• pp.693-698
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• 2001

Ab initio density functional calculations on the structural isomers, the hydration energies, and the hydrogen bond many-body interactions for gauche-, trans-protonated ethylenediamine-(water)3 complexes (g-enH+(H2O)3, t-enH+(H2O)3) have been performed. The structures and relative stabilities of three representative isomers (cyclic, tripod, open) between g-enH+(H2O)3 and t-enH+(H2O)3 are predicted to be quite different due to the strong interference between intramolecular hydrogen bonding and water hydrogen bond networks in g-enH+(H2O)3. Many-body analyses revealed that the combined repulsive relaxation energy and repulsive nonadditive interactions for the mono-cyclic tripod isomer, not the hydrogen bond cooperativity, are mainly responsible for the greater stability of the bi-cyclic isomer.

• Bulletin of the Korean Chemical Society
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• v.9 no.3
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• pp.179-182
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• 1988

A simple correlation between cross interaction constants ${\rho}_{ij}$ and bond lengths in the transition state was obtained ; it has been shown that ${\rho}_{ij}$ corresponds to force constant of activation, which in turn is related to bond length by Badger's rule involving only universal constants. A satisfactory correlation between 4-31G ab initio calculated values of bond length and force constant for C-X streching in the transition state of the methyl transfer reaction, $X^-\;+\;CH_3X\;=\;XCH_3\;+\;X^-$, indicated that Badger's rule can be extended to bonds in the transition state. Independence of ${\rho}_{ij}$ values from the variable charge transmission of reaction centers has been demonstrated with nearly constant, experimentally determined I${\rho}$XYI values, and hence similar degree of bond formation, for various $S_N2$ reactions.

• The Journal of Korean Academy of Prosthodontics
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• v.29 no.1
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• pp.91-109
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• 1991

The purpose of this study were to comfirm the effects of the thickness and kinds of porcelain, etchants, illumination time, elapsed time for the measurement, and chemical cure component to the bond strength of porcelain laminate and composite resin cement, and to compare the effects between the light cured resin and the dual cured resins. The etched porcelain surface, the sectioned surface crossing porcelain and resin after bonding, and the debonded surfaces were observed by the SEM. One product of laminate porcelain powder, one light cured resin and two dual cured resins were selected. Each resin cements are lightened through the thin porcelain disc which was cut from cylindrical porcelain specimen by the diamond saw, and by the light through the porcelain disc they were bonded. Changes of thickness and kinds of porcelain, etchants, illumination time, and the elapsed time for the measurement were considered as variables for the bond strength. And the bond strength of porcelain and dual cured resins under the conditions of autopolymerization or the removal of chemical cure component were measured and compared. Bond strength were measured by shear stress. The etched surface, the cross-sectioned surface, and the debonded surface of porcelain or resin were observed by SEM. On the summary of this study, the following conclusions can be stated; 1. Bond strength of light cured resin was decreased inversely by the thickened porcelain laminate and showed the lowest value to the masking dentin porcelain among 4 kinds of porcelain powder. 2. Bond strength of autopolymerization of dual cured resin without illumination in dark chamber were from 75% to 98% to the data of dual cured resin with illumination. 3. Bond strength of dual cured resin used without chemical cured components were same to them of light cured resin. 4. Cross-sectioned surface treated by silane did not show the gap between the porcelain and resin. 5. Illumination over 80 seconds did not make the significant increase of bond strength on all kinds of resin.

• Bulletin of the Korean Chemical Society
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• v.31 no.5
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• pp.1421-1423
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• 2010

• Bulletin of the Korean Chemical Society
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• v.34 no.6
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• pp.1903-1905
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• 2013

• Bulletin of the Korean Chemical Society
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• v.31 no.1
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• pp.174-176
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• 2010

• Bulletin of the Korean Chemical Society
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• v.10 no.1
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• pp.114-116
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• 1989

• Bulletin of the Korean Chemical Society
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• v.25 no.8
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• pp.1217-1224
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• 2004

We have calculated the probability of HBr formation and energy disposal of the reaction exothermicity in HBr produced from the reaction of gas-phase bromine with highly covered chemisorbed hydrogen atoms on a Si (001)-(2 ${\times}$1) surface. The reaction probability is about 0.20 at gas temperature 1500 K and surface temperature 300 K. Raising the initial vibrational state of the adsorbate(H)-surface(Si) bond from the ground to v = 1, 2 and 3 states causes the vibrational, translational and rotational energies of the product HBr to increase equally. However, the vibrational and translational motions of product HBr share most of the reaction energy. Vibrational population of the HBr molecules produced from the ground state adsorbate-surface bond ($v_{HSi}$ =0) follows the Boltzmann distribution, but it deviates seriously from the Boltzmann distribution when the initial vibrational energy of the adsorbate-surface bond increases. When the vibration of the adsorbate-surface bond is in the ground state, the amount of energy dissipated into the surface is negative, while it becomes positive as vHSi increases. The energy distributions among the various modes weakly depends on surface temperature in the range of 0-600 K, regardless of the initial vibrational state of H(ad)-Si(s) bond.

• Bulletin of the Korean Chemical Society
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• v.35 no.9
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• pp.2669-2672
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• 2014

Double bond migration of butene-2 to butene-1 over ${\eta}$-alumina was investigated. The effects of calcination temperature on catalytic properties were analyzed by applying BET surface area, XRD, $NH_3$-TPD, and FT-IR of adsorbed pyridine techniques. The highest activity of the ${\eta}$-alumina catalyst calcined at $600^{\circ}C$ could be attributed not only to the highest amount of weak and medium strength acid sites, but also to the highest ratio of medium to weak strength Lewis acid sites.

• Applied Chemistry for Engineering
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• v.33 no.4
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• pp.425-430
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• 2022

L-alanine (LA, as an amino acid residue) pentamer model was used to investigate changes in the dihedral angle, intramolecular hydrogen bonding and formation energies during structural optimization. LA pentamers having four conformation types [𝛽: 𝜑/𝜓=t-/t+, 𝛼: 𝜑/𝜓=g-/g-, PP_II: 𝜑/𝜓=g-/t+ and P-like: 𝜑/𝜓= g-/g+] were carried out by quantum chemical calculations (QCC) [B3LYP/6-31G(d,p)]. In LA, 𝛽, 𝛼, and P-like types did not change by optimization, having an intra-molecular hydrogen bond: NH⋯OC (H-bond), and PP_II types in the absence of H-bond were transformed into P-like at the designated 𝜓 of 140°, and to 𝛽 at that of 160° or 175°. P-like and 𝛼 were about 0.5 kcal/mol/mu more stable than 𝛽. In order to understand the processes of the transformations, the changes of 𝜑/𝜓, distances of NH-OC (d_NH/CO) and formation energies (𝜟E, kcal/mol/mu) were examined.