• Journal of the Korean Chemical Society
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• v.19 no.4
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• pp.213-217
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• 1975

N,N-Diethyl-m-toluamide is the active ingredient in insect repellant against malaria mosquito. It is remarkable that if the methyl group is in either of the other isomeric positions(ortho or para) the compound is ineffective as an insect repellant. Semiempirical quantum mechanical treatment are applied to these molecules to explain the difference, using the extended Huckel theory, the theoretical predictions for the preferred conformation are compared with experimental results.

• Bulletin of the Korean Chemical Society
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• v.35 no.3
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• pp.886-890
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• 2014

The properties of magnetic material of Nd-Fe-B are highly affected by various factors such as particle size, magnetic anisotropy, phase purity and crystal structure. Incorporation of excess neodymium was carried out in various percentages so that it will adjust the proportion of neodymium in the host crystal after reduction treatment and finally help to improve magnetic property of a material. The interdiffusion of Nd-Fe and boron was studied for various compositions and their effect on magnetic property was understood with theoretical concepts. The factors such as amount of hard and soft phase in the reduction treated product is also responsible for the possible exchange coupling between hard and soft phase magnets for better magnetic properties.

• Bulletin of the Korean Chemical Society
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• v.35 no.3
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• pp.749-752
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• 2014

New software was developed for the assignment of elemental formulae based on high-resolution mass spectra and subsequent hydrogen/deuterium exchange data. Entire peaks in high-resolution mass spectra were grouped by their Kendrick mass defect values, and the weighted RMS deviations between theoretical and experimental values were used to determine elemental formulae. After this initial assignment, formulae containing deuterium atoms were sorted in order to interpret hydrogen/deuterium exchange spectra. The software was successfully applied to hydrogen/deuterium exchange spectra of resins and aromatic fractions from heavy crude oil.

• Journal of the Korean Chemical Society
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• v.23 no.3
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• pp.119-124
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• 1979

The cyclization of o-terphenyl type compounds were interpreted by means of orbital symmetry theory and energy correlation diagram. Results show that the cyclization of o-terphenyl type compounds are photocyclization. This agrees with the experimental result and other theoretical ones.

• Bulletin of the Korean Chemical Society
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• v.32 no.7
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• pp.2301-2305
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• 2011

The potential energy surface (PES) for the loss of HCN or HNC from the pyrazine molecular ion was determined based on quantum chemical calculations using the G3//B3LYP method. Four possible dissociation pathways to form four $C_3H_3N^{+{{\bullet}}$ isomers were examined. A Rice-Ramsperger-Kassel-Marcus quasi-equilibrium theory model calculation was performed to predict the dissociation rate constant and the product branching ratio on the basis of the obtained PES. The resultant rate constant for the HCN loss agreed with the previous experimental result. The kinetic analysis predicted that the formation of $CH=CHN{\equiv}CH^{+{\bullet}}+HCN$ was predominant, which occurred by three consecutive steps, a C-C bond cleavage to form a linear intermediate, a rearrangement to form an H-bridged intermediate, and elimination of HCN.

• Journal of the Korean Chemical Society
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• v.22 no.2
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• pp.55-61
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• 1978

MO theoretical studies on the conformations of N-acetylpyrrolidone and its protonated form were carried out by the EHT and CNDO/2 methods. According to our calculated results, the heavy atom skeleton of this molecule is planar, and the trans-trans planar conformation is more stable than cis-trans. The protonation occurs most readily on the ring carbonyl oxygen. These results were interpreted in terms of conjugative, electrostatic and steric effect.

• Journal of the Korean Chemical Society
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• v.25 no.6
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• pp.361-366
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• 1981

For the urethane formation reaction of isocyanate with alcohol, orientation of approach of alcohol toward isocyanate was investigated theoretically by means of MO method. As a result of EHT and CNDO/2 calculations, it was found that the reaction proceeding via 4-centered mechanism, in which ROH is coplanar with isocyanate plane was energetically favored. It was also shown that the oxygen of ROH attacks the isocyanate carbon prior to the formation of 4-center complex. The reaction was found to be a charge controlled one.

• Bulletin of the Korean Chemical Society
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• v.34 no.10
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• pp.2989-2994
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• 2013

The solvolysis rate constants of 3,4- (1) and 3,5-dimethoxybenzoyl (2) chlorides were measured in various pure and binary solvents at $25.0^{\circ}C$, and studied by application of the extended Grunwald-Winstein (G-W) equation, kinetic solvent isotope effect in methanolysis and activation parameters. The solvolysis of 1 was interpreted as the unimolecular pathway due to a predominant resonance effect from para-methoxy substituent like 4-methoxybenzoyl chloride (3), while that of 2 was evaluated as the dual mechanism, with unimolecular or bimolecular reaction pathway according to the character of solvent systems (high electrophilic/nucleophilic) chosen, caused by the inductive effect by two meta-methoxy substituents, no resonance one. In the solvolyses of 1 and 2 with two $-OCH_3$ groups, the resonance effect of para-methoxy substituent is more important to decide the mechanism than the inductive effect with other corresponding evidences.

• Macromolecular Research
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• v.12 no.5
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• pp.484-489
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• 2004

We have prepared a phenothiazine-based nonlinear optical (NLO) chromophore that displays a fairly high microscopic nonlinearity through intramolecular charge transfer. The phenothiazine unit plays important roles of contributing its high electron donating ability and connecting the resonance pathway through a conjugative effect in the cyclized ring adjacent to the aromatic ring. Theoretical calculations and an absorption spectroscopic study provided useful information concerning the microscopic nonlinearity of the chromophores. We investigated the electro-optic (EO) properties of the guest-host systems in amorphous polycarbonate containing the synthesized chromophores at different concentrations under different poling temperatures. A real-time pole and probe method provided a much greater amount of information regarding how the EO properties can arise and how they can be optimized.

• Journal of the Korean Chemical Society
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• v.25 no.2
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• pp.85-91
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• 1981

In order to discuss the existence of the biindenyl dianion, we chose the 2, 3-dimethyl butadiene as a model compound and attempted the CNDO/2 calculations for its monoanino and dianion. We investigated the changes in the electronic structures by means of the partial geometry optimization. We found the stability effects on dianion were markedly different from those on monodianion.