• Journal of the Korean Chemical Society
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• v.16 no.2
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• pp.59-63
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• 1972

In connection with two electron binding energy of each bond of saturated hydrocarbons, C-C bond fission and hydrogen abstraction from C-H bond are discussed by means of two center Huckel method. A beautiful correlation could be noticed between the observed bond dissociation energy and the calculated bond energy except for n-butane. Bond dissociation energies between C-C bond were also related to C-C bond fission. We could also find a very close relation between the relative easiness of hydrogen abstraction and the calculated binding energy of C-H bond. In other words, C-H bonds of tertiary hydrogen have been noticed as most weakely bonded and hence the tertiary hydrogen would most easily from the paraffins. In addition, the C-H binding energy is discussed applying ionic character of C-H bond which is derived from its dipole moment (0.4D)

• Restorative Dentistry and Endodontics
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• v.40 no.1
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• pp.68-74
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• 2015

Objectives: This study examined the effects of additional acid etching on the dentin bond strength of one-step self-etch adhesives with different compositions and pH. The effect of ethanol wetting on etched dentin bond strength of self-etch adhesives was also evaluated. Materials and Methods: Forty-two human permanent molars were classified into 21 groups according to the adhesive types (Clearfil SE Bond [SE, control]; G-aenial Bond [GB]; Xeno V [XV]; Beauti Bond [BB]; Adper Easy Bond [AE]; Single Bond Universal [SU]; All Bond Universal [AU]), and the dentin conditioning methods. Composite resins were placed on the dentin surfaces, and the teeth were sectioned. The microtensile bond strength was measured, and the failure mode of the fractured specimens was examined. The data were analyzed statistically using two-way ANOVA and Duncan's post hoc test. Results: In GB, XV and SE ($pH{\leq}2$), the bond strength was decreased significantly when the dentin was etched (p < 0.05). In BB, AE and SU (pH 2.4 - 2.7), additional etching did not affect the bond strength (p > 0.05). In AU (pH = 3.2), additional etching increased the bond strength significantly (p < 0.05). When adhesives were applied to the acid etched dentin with ethanol-wet bonding, the bond strength was significantly higher than that of the no ethanol-wet bonding groups, and the incidence of cohesive failure was increased. Conclusions: The effect of additional acid etching on the dentin bond strength was influenced by the pH of one-step self-etch adhesives. Ethanol wetting on etched dentin could create a stronger bonding performance of one-step self-etch adhesives for acid etched dentin.

• 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.

• Journal of the Korean Chemical Society
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• v.38 no.2
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• pp.169-173
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• 1994

The previously reported cytotoxic metabolites, against the KB cell line, xestoquinone, halenaquinol sulfate and $halenaquinol^{5,6}$ were isolated from the unidentified sponge collected in October 1992, Manado Bay, Sulawesi in Indonesia. Their structure were elucidated by $^1H-,\;^{13}C$-NMR, $^1H-,\;^{13}C$(1 bond) Heteronuclear Multiple Quantum Coherence Spectroscopy$(HMQC)^1$, $^1H-,\;^{13}C$C(2 and 3 bond) Heteronuclear multiple Bond Correlation Spectroscopy$(HMBC)^2$, Electron Impact Mass Spectroscopy(EI ms), Ultraviolet Spectroscopy(UV), and Infrared Spectroscopy(IR)

• Journal of the Korean Chemical Society
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• v.39 no.4
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• pp.301-305
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• 1995

The cytotoxic metabolites, against the KB cell line, halenaquinone, epispongiatriol and aldisin were isolated from the sponge Spongia sp. collected in September 1992, Manado Bay, Sulawesi in Indonesia. Their structures were elucidated by 1H, 13C NMR, 1H 13C(1 bond) Heteronuclear Multiple Quantum Coherence Spectroscopy (HMQC), 1H 13C(2 and 3 bond) Heteronuclear Multiple Bond Correlation Spectroscopy (HMBC), Electron Impact Mass Spectroscopy (EI ms) and Infrared Spectroscopy (IR).

• Journal of the Korean Ceramic Society
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• v.42 no.5 s.276
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• pp.304-307
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• 2005

The possible configurations of hydroxyl group in hexagonal hydroxyapatite were identified through molecular orbital calculation. The molecular orbital interaction between O and H in hydroxyl column was analyzed using charge variation and Bond Overlap Population (BOP). We supposed 5 kinds of O-H bond configurations as cluster types of I, II, III, IV, and V. Mulliken's population analysis was applied to evaluate ionic charges of O, H, P, and Ca ions, and BOPs (Bond Overlap Populations) in order to discuss the bond strength change by the atomic arrangement. The stability of each O-H bond configuration was analyzed using bond overlap and ionic charge.

• Bulletin of the Korean Chemical Society
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• v.20 no.4
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• pp.445-450
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• 1999

Molecular dynamics (MD) simulation of non-rigid H-Y zeolite framework are performed at 298.15 and 5.0 K. Usual bond stretching, bond angle bending, torsional rotational, and non-bonded Lennard-Jones and electrostatic interactions are considered as intraframework interaction potentials. Calculated atomic parameters are in good agreement with the experiment, which indicates the successful reproduction of the framework structure and its motion. Both calculated bond lengths and bond angles are also in good agreement with the experiment except generally for a little longer bond lengths and a little smaller T-O-H bond angles. The calculated overall site occupation of HI keeps the order O(2) > O(3) > O(4) > O(t) at 298.15 K, which is very different from the experimental prediction, O(l) > O(3) > O(2) at 5 K. Calculated IR spectra of the H-Y zeolite framework show that most of the main peaks of the O-H bonds are in the broad region 3700-5000 cm-1 and that the O-T stretching bands appeared in 0-2000 cm-1 and at 2700 cm-1

• Korean Journal of Dental Materials
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• v.45 no.4
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• pp.301-310
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• 2018

The purpose of this study is to evaluate the compatibility of universal adhesives with two dual-cured resin cements. Eighty human molars were divided into eight groups. Tooth was embedded in self-curing acrylic resin and sectioned horizontally to exposure dentine surface. After polishing with 600-grit SiC paper, adhesives were applied. All-Bond Universal (Bisco), G-premio bond (GC), Scotch-bond universal (3M ESPE), Scotch-bond Multipurpose (3M ESPE) were used in this study. Calibra (Dentsply) as a conventional dual-curing resin cement and RelyX Ultimate (3M ESPE) as an amine free resin cement were used. The adhesives and the cements were applied according to the manufacturer's instructions. Final specimens were cylinder (diameter 2mm, height 3mm) shape. After storing in distilled water at $37^{\circ}C$ for 7 days the shear bond strength (SBS) test was performed. There was no significant difference in shear bond strength between the adhesives when RelyX Ultimate was used (p>0.05). However, when Calibra used with Scotch-bond Multipurpose and All-Bond Universal were used, statistically higher SBS was observed, as compared to the groups which Calibra cements with G-premio bond and Scotch-bond universal adhesive (p<0.05) were used. Within the limitations of this study, RelyX Ultimate resin cement was compatible with universal adhesives of various pH. All-Bond Universal adhesive was compatible with a resin cement containing the tertiary amine.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.829-831
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• 2003

Various theoretical studies of σ-bond activation of organic molecules by transition metal complexes arereviewed. In the homolytic σ-bond activation, the d orbital energy level of the central metal is an importantfactor, as well known. At the same time, the electron-withdrawing substituent which stabilizes the sp3 orbitalaccelerates the homolytic σ-bond activation. In the heterolytic C-H σ-bond activation of RH by $MXL_n$, the XHbond formation is an important driving force, where $MRL_n$ and HX are formed as products. The heterolytic σ-bond activation is also understood in terms of the electrophilic attack of the metal center to the substrate.

• Bulletin of the Korean Chemical Society
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• v.29 no.10
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• pp.1920-1926
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• 2008

We investigated the C-H bond activation mechanism of aldimine by the [RhCl$(PPH_3)_3$] model catalyst using DFT B3LYP//SBKJC/6-31G*/6-31G on GAMESS. Due to their potential utility in organic synthesis, C-H bond activation is one of the most active research fields in organic and organometallic chemistry. C-H bond activation by a transition metal catalyst can be classified into two types of mechanisms: direct C-H bond cleavage by the metal catalyst or a multi-step mechanism via a tetrahedral transition state. There are three structural isomers of [RhCl$(PH_3)_2$] coordinated aldimine that differ in the position of chloride with respect to the molecular plane. By comparing activation energies of the overall reaction pathways that the three isomeric structures follow in each mechanism, we found that the C-H bond activation of aldimine by the [RhCl$(PH_3)_3$] catalyst occurs through the tetrahedral intermediate.