• Bulletin of the Korean Chemical Society
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• 제16권4호
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• pp.379-381
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• 1995

• Bulletin of the Korean Chemical Society
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• 제15권6호
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• pp.509-513
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• 1994

• Bulletin of the Korean Chemical Society
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• 제16권12호
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• pp.1232-1235
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• 1995

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2016년도 자성 및 자성재료 국제학술대회
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• pp.127-127
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• 2016

• Bulletin of the Korean Chemical Society
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• 제19권2호
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• pp.250-252
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• 1998

• Bulletin of the Korean Chemical Society
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• 제35권9호
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• pp.2738-2742
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• 2014

Geometry relaxation effects on the formation of benzene excimer were investigated by means of ab initio calculation at SOS-CIS($D_0$)/aug-cc-pVDZ level. In the case of T-shaped dimer configuration, intermolecular interactions in the excited states are found to be nearly the same as those in the ground state and structural deformations are limited within a single molecule; the geometry relaxation effects are then negligible and singlet-triplet energy gap remains constant. As for face-to-face eclipsed dimer, on the other hand, both molecules undergo structural change. As a result, intermolecular interactions in the excited states are significantly different than those in the ground state. Although the intermolecular distances obtained from potential energy curve calculation with frozen molecular structures are in qualitative agreement, the excited-state binding energies are notably overestimated with respect to those at optimized structures. In particular, the effects are calculated to be larger in $T_1$ state and hence singlet-triplet energy gap, which reduces markedly in this configuration, is underestimated without relaxation.

• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.731-732
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• 2003

Mutagen X (MX), 3-chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone is one of the most potent directing acting mutagen ever tested in SAL TA100 assay. Although MX analogues have been synthesized, tested for mutagenicity and modeled by structure-activity relationship (SAR) methods, the mechanism of interaction of these compounds with DNA to produce their remarkable mutagenic potency remains unresolved. MX exists as an equilibrium mixture of both ring and open form in water. This equilibrium is very fast for Ames test. Because the mixture is not separable by experimental methods, it is not clear which one is really responsible for the observed mutagenicity. There have been many debates that which one is really responsible for the observed mutagenicity. We used ab initio methods for the MX analogues. It seems both ring and open form could react with DNA bases as electrophiles. However, every open form has consistently lower LUMO energy than corresponding ring form. It is reasonable to assume that the major reaction will go through via open form for MX analogues. This suggest that the open form is more likely really mutagenic.

• Bulletin of the Korean Chemical Society
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• 제24권8호
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• pp.1061-1068
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• 2003

The correlation between the water and N-methylacetamide (NMA) intramolecular vibrational frequencies and the hydrogen-bond length in a variety of NMA-H₂O and NMA-D₂O complexes was investigated by carrying out ab initio calculations. As the hydrogen-bond length decreases, the frequencies of bending and stretching modes of the hydrogen-bonding water increases and decreases, respectively, and the amide I and II (III) mode frequencies of the NMA decreases and increases, respectively. In this paper, correlation maps among the amide (I, II, and III) modes of NMA and three intramolecular water modes are thus established, which in turn can be used as guidelines for interpreting two-dimensional vibrational spectra of aqueous NMA solutions.

• 대한화학회지
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• 제44권3호
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• pp.190-193
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• 2000

M-Rg 및 M-Rg2 (M=Li,Na,Rg=He,Ar) 반데르발스 복합체들에 대한양자화학적계산을 시행하였다. AIl-electron MP2(6-311++G(3df,3pd))에 의하여 계산된 LiHe, LiAr 및 NaAr의 균형 핵간 거리와 결합 에너지는 실험값과 잘 일치하였다. $LiHe_2,\;LiAr_2$ 및 $NaAr_2$에 대하여 계산된 분광학적 성질들도 또한 계산하였다.

• 대한화학회지
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• 제43권6호
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• pp.621-627
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• 1999

순이론적인 계산으로부터 얻은 전체 에너지로부터 탄화수소의 생성 엔탈피를 계산하는 새로운 방법을 제안하여였다. 이 방법은 결합 파라미터를 도입하여 원자의 전체 갯수에 근거를 두는 과거의 방법론을 개선한 것이다. 현 방법론의 결과는 우수하며 생성 엔탈피 계산의 평균오차는 실험 오차보다 작은 것으로 나타났다. 제안하는 방법론을 확실히 하기 위한 몇 가지 가능한 확장법도 제시하였다.