• Nuclear Engineering and Technology
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• 제9권1호
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• pp.33-38
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• 1977

p-Substituted phenyl-$\beta$-chloroethylsulfones, R-(equation omitted)-$SO_2CH_2CH_2Cl$,에서 R이 $CH_3O\;,CH_3$, Cl, H인 화합물들의 반응기구와 반응성을 EHT 방법으로 계산하고 실험값과 비교 검토 하였다.

• Bulletin of the Korean Chemical Society
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• 제6권2호
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• pp.103-107
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• 1985

Quantum chemical calculations were carried out to explain how the electronic states of some series compounds vary with metabolic activation. Compounds studied included aromatic amines and amides, polycyclic hydrocarbons, and a few alkylating agents that do not require metabolic activation. The 1, 2 and 4 positions forming the trans-butadiene frame of a molecule, henceforth referred to as "the trans 1, 2, 4 region", have seen to be important positions for the prediction of carcinogenic activity of these compounds. It is also evident that their electrophilic properties increase with metabolic activation. That is the sum of ${\pi}$-electron densities of the trans 1, 2, 4 region in the lowest unoccupied molecular orbital (LUMO) has been found to increase in the order of precarcinogens < proximate-ones < the carbocation ultimate-ones. This is consistent with the fact that chemical carcinogens become more strongly electrophilic with activating. This region not only provides a unified view of structurally diverse carcinogens, but also predicts uniformity in their reactive sites. Accordingly, we suggest that an understanding of the trans 1, 2, 4 region would be helpful in elucidating the mechanism of carcinogenesis.

• Bulletin of the Korean Chemical Society
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• 제17권9호
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• pp.849-853
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• 1996

Hetero Dieis-Alder reactions containing phosphorus atom at various positions of diene and dienophile as well as standard Dieis-Alder reaction between ethylene and cis-l,3-butadiene have been studied using ab initio method. Activation energy showed a good linear relationship with the FMO energy gap between diene and dienophile, which can be normally used to explain Dieis-Alder reactivity. Since π-bond cleavage and σ-bonds formation occur concertedly at the TS, geometrical distortion of diene and dienophile from the reactant to the transition state is the source of barrier. Based on the linear correlations between activation barrier and deformation energy, and between deformation energy and π-bond order change, it was concluded that the activation barrier arises mainly from the breakage of π-bonds in diene and dienophile. Stabilization due to favorable orbital interaction is relatively small. The geometrical distortions raise MO levels of the TS, which is the origin of the activation energy. The lower barrier for the reactions of phosphorus containing dienophile (reactions C, D, and E) can be explained by the electronegativity effect of the phosphorus atom.

• Bulletin of the Korean Chemical Society
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• 제17권7호
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• pp.612-616
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• 1996

The new 1,2-dithiolene, 1,4-butanediyldithioethylene-1,2-dithiolate (BDDT2-), has been isolated. In addition, new monoanionic bis-complexes with nickel and copper have been prepared and characterized. In order to investigate the detailed electronic structure of the metal complexes of the new ligand, BDDT2-, in terms of the oxidation state of the central metal ions, we have carried out molecular orbital (MO) calculations of Ni(BDDT)2-and Cu(BDDT)2- utilizing an Extended Huckel method. Cyclic voltammetry data for both complexes were obtained with a potentiostat. We have also compared these results to the previously synthesized Ni(PDDT)2-, Ni(DDDT)2-,Cu(PDDT)2-, and Cu(DDDT)2-.

• 천문학회보
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• 제44권2호
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• pp.71.2-71.2
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• 2019

In order to gather clues to surface mineralogy of asteroids, we classify their taxonomy based on their reflected spectra. It is remarkable that a large number of asteroids plotted in the proper orbital element space with distinct colors according to their taxonomic types reveal the dynamical evolution and the structure in the near-Earth space, the main-belt and beyond. Although we have ~1×10⁶ known objects, no more than ~3×10³ of them are properly classified taxonomically as visible-near infrared spectroscopy is costly. On the other hand, multi-wavelength broadband photometry in the visible region provides a rather inexpensive alternative tool for approximate taxonomy. Thus we have conducted multi-band observations systematically using Korea Microlensing Telescope Network (KMTNet) with BVRI and griz filters since back in 2015. We then applied aperture photometry with elliptical apertures to fit the trails of objects during the exposures, and classified them with the principle component indices of Ivezic et al. (2001). We will make use of our new, three dimensional asteroid classification scheme for the next step.

• Journal of Photoscience
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• 제9권2호
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• pp.488-490
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• 2002

DNA photodamage mediated by photosensitizers are believed to play an important role in solar UVA carcinogenesis. We investigated the relationship between the DNA-damaging abilities of photoexcited xanthone analogues (as photosensitizers) and their highest occupied molecular orbital (HOMO) energies. DNA damage was examined using /sup 32/P-labeled DNA fragments obtained from the p53 tumor suppressor gene. These compounds induced DNA photodamage in a similar manner, and the extents of DNA damage were following order: xanthone> thioxanthone > acridone. Photoexcited xanthone caused nucleobase oxidation specifically at 5'-G of GG sequence in double-stranded DNA. An oxidative product of 2'-deoxyguanosine, 8-hydroxy-2'-deoxyguanosine (8-OHdG), was detected, and the amount was decreased by DNA denaturation. These findings suggest that photoexcited xanthone generates 8-OHdG at 5'-G of GG in double-stranded DNA through electron transfer. The calculated HOMO energies of these photosensitizers decreased in the following order: xanthone> thioxanthone > acridone. This study has demonstrated that DNA-damaging abilities of these photosensitizers increased exponentially with an increase in their HOMO energies.

• International Journal of Aeronautical and Space Sciences
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• 제13권4호
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• pp.484-490
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• 2012

This paper is devoted to investigate the feasibility of using a medium power ground-based laser to produce a torque on LEO satellites of various shapes. The laser intensity delivered to a satellite is calculated using a simple model of laser propagation in which a standard atmospheric condition and linear atmospheric interaction mechanism is assumed. The laser force is formulated using a geocentric equatorial system in which the Earth is an oblate spheroid. The torque is formulated for a cylindrical satellite, spherical satellites and for satellites of complex shape. The torque algorithm is implemented for some sun synchronous low Earth orbit cubesats. Based on satellites perigee height, the results demonstrate that laser torque affecting on a cubesat has a maximum value in the order of $10^{-9}$ which is comparable with that of solar radiation. However, it has a minimum value in the order of $10^{-10}$ which is comparable with that of gravity gradient. Moreover, the results clarify the dependency of the laser torque on the orbital eccentricity. As the orbit becomes more circular it will experience less torque. So, we can conclude that the ground based laser torque has a significant contribution on the low Earth orbit cubesats. It can be adjusted to obtain the required control torque and it can be used as an active attitude control system for cubesats.

• 한국생물물리학회:학술대회논문집
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• 한국생물물리학회 2003년도 정기총회 및 학술발표회
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• pp.74-74
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• 2003

We report here the results on N-acetyl-N'-methylamide of oxazolidine (Ac-Oxa-NHMe) calculated using the ab initio molecular orbital method with the self-consistent reaction field (SCRF) theory at the HF level of theory with the 6-3l+G(d) basis set. The displacement of the $\square$-CH$_2$ group in proline ring by oxygen atom has affected the structure of proline, cis$\^$∼/ trans equilibrium, and rotational barrier. The up-puckered structure is found to be prevalent for the trans conformers of the Oxa amide. The higher cis populations of the Oxa amide can be interpreted due to the longer distance between the acetyl methyl group and the 5-methylene group of the ring for the trans conformer of the Oxa amide than that of the Pro amide. The changes in charge of the prolyl nitrogen and the decrease in electron overlap of the C$\^$∼/ N bond for TS structures seem to play a role in lowering rotational barriers of the Oxa amide compared to that of the Pro amide. The calculated preferences for cis conformers in the order of Oxa > Pro amides and for trans-to-cis rotational barriers in the order of Pro > Oxa amide in water are consistent with experimental results on Oxa-containing peptides. The pertinent distance between the prolyl nitrogen and the N$\^$∼/ H amide group to form a hydrogen bond might indicate that this intramolecular hydrogen bond could contribute in stabilizing the TS structures of Oxa and Pro amides and play a role in prolyl isomerization.

• 한국소음진동공학회:학술대회논문집
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• 한국소음진동공학회 2001년도 추계학술대회논문집 II
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• pp.799-804
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• 2001

Nonlinear normal mode (NNM) vibration, in a nonlinear dual mass Hamiltonian system, which has 6th order homogeneous polynomial as a nonlinear term, is studied in this paper. The existence, bifurcation, and the orbital stability of periodic motions are to be studied in the phase space. In order to find the analytic expression of the invariant curves in the Poincare Map, which is a mapping of a phase trajectory onto 2 dimensional surface in 4 dimensional phase space, Whittaker's Adelphic Integral, instead of the direct integration of the equations of motion or the Birkhotf-Gustavson (B-G) canonical transformation, is derived for small value of energy. It is revealed that the integral of motion by Adelphic Integral is essentially consistent with the one obtained from the B-G transformation method. The resulting expression of the invariant curves can be used for analyzing the behavior of NNM vibration in the Poincare Map.

• Bulletin of the Korean Chemical Society
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• 제6권6호
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• pp.362-366
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• 1985

The hydrogen atom transfer reaction between substituted methane, $CH_3X,$ and its radical, $CH_2X(X=H,F,CH_3,CN,OH\;and\;NH_2$ was studied by MINDO/3 method. The transition state(TS) structure and energy barriers were determined and variation of the transition state and of the reactivity due to the change of X were analyzed based on the potential energy surface characteristics. It was found that the greater the radical stabilization energy. the looser the TS becomes; the TS occurs at about 15% stretch of the C-H bond, which becomes longer as the radical stabilization energy of $CH_2X$ increasers. The intrinsic barrier, ${\Delta}E*_{x.x},$ of the reaction with X was found to increase in the order $H The degree of bond stretch of the C-H bond stretch of the C-H bond at the TS also had the same order indicating that the homolytic bond cleavage of the C-H bond is rate-determining. Orbital interactions at the TS between LUMO of the fragment $C{\ldots}H{\ldots}C$ and the symmetry adapted pair of nonbonding, $n{\pm}(=n_1{\pm}n_2),$ or pi orbitals of the two X atoms were shown to be the dominant contribution in determining tightness or looseness of the TS. The Marcus equation was shown to apply to the MINDO/3 barriers and energy changes of the reaction.