• Journal of the Korean Chemical Society
• /
• v.28 no.4
• /
• pp.217-230
• /
• 1984

The MINDO/3 method was used in determination of transition states and activation barriers for various 1,2-, 1,3- and 1,5-sigmatropic hydrogen rearrangements involving systems with central carbon atom. It was found that, besides the consideration of orbital symmetry, steric effect, aromaticity, and orbital interactions were found to dictate the stability of the transition state. For systems with hetero atoms, lone pair orbitals tend to ease orbital distortion required at the transition state by participating in hydrogen transfer process and were found to lower the activation barrier accordingly. Comparison of the relative barrier heights with those obtained by using more sophisticated ab initio MO calculations showed that the MINDO/3 results give qualitatively the same tendency of the relative order of the activation barriers.

• Journal of The Korean Astronomical Society
• /
• v.56 no.2
• /
• pp.277-286
• /
• 2023

It is difficult to distinguish the pure signal produced by an orbiting planetary companion around giant stars from other possible sources, such as stellar spots, pulsations, or certain activities. Since 2003, we have obtained radial (RV) data from evolved stars using the high-resolution, fiber-fed Bohyunsan Observatory Echelle Spectrograph (BOES) at the Bohyunsan Optical Astronomy Observatory (BOAO). Here, we report the results of RV variations in the binary star HD 135438. We found two significant periods: 494.98 d with eccentricity of 0.23 and 8494.1 d with eccentricity of 0.83. Considering orbital stability, it is impossible to have two companions in such close orbits with high eccentricity. To determine the nature of the changes in the RV variability, we analyzed indicators of stellar spot and stellar chromospheric activity to find that there are no signals related to the significant period of 494.98 d. However, we calculated the upper limits of rotation period of the rotational velocity and found this to be 478-536 d. One possible interpretation is that this may be closely related to the rotational modulation of an orbital inclination at 67-90 degrees. The other signal corresponding to the period of 8494.1 d is probably associated with a stellar companion orbiting the giant star. A Markov Chain Monte Carlo (MCMC) simulation considering a single companion indicates that HD 135438 system hosts a stellar companion with 0.57^+0.017 _-0.017 M_⊙ with an orbital period of 8498 d.

• Textile Coloration and Finishing
• /
• v.28 no.2
• /
• pp.57-62
• /
• 2016

We have synthesized five novel phthaloperinone dyes via a condensation reaction to be applied as yellow colorants for liquid crystal display(LCD) color filters. The reaction between 1,8-naphthalic anhydride(1a), 4-chloro-1,8-naphthalic anhydride(1b), 4-bromo-1,8-naphthalic anhydride(1c), 3-nitro-1,8-naphthalic anhydride(1d), 4-nitro-1,8-naphthalic anhydride(1e) and 1,2-diaminoanthraquinone(2) proceeded readily giving a product in 72-88% yields. The synthesized dyes were characterized by UV-Vis, mass spectrometry and elemental analysis. The spectral properties and thermal stability of the dyes were examined. The dyes absorb at around 400-450nm. All five dyes showed satisfactory thermal stability: the dyes retain 99-100% of its original weight at $300^{\circ}C$, 98-100% at $350^{\circ}C$, 92-98% at $400^{\circ}C$, and 84-92% at $450^{\circ}C$. We have quantitatively evaluated the reaction mechanism and reactivity of dye molecules by means of Pariser-Parr-Pople Molecular Orbital Method(PPP-MO).

• Journal of the Korean Chemical Society
• /
• v.35 no.6
• /
• pp.607-611
• /
• 1991

The stereochemical ratio cis and trans isomer of the hydration reaction of trans-$[Co(en)(tmd)Cl_2]^+$ complex ion were studied with varing temperature by the spectrophotometric method. It was observed that the ratio of cis-isomer was about 30%, and the intermediate was rearranged. And in order to investigate this mechanism more clearly, stability energy profile, interaction diagram and orbital correlation diagram were calculated by the EHT method. By the calculation, the mechanism of cis-isomer was in good agreement with the experimental results, and it was estimated that the hydration reaction was carried through some distorted square pyramid (sp).

• Journal of KSNVE
• /
• v.9 no.1
• /
• pp.196-205
• /
• 1999

The existence. bifurcation. and the orbital stability of periodic motions, which is called nonlinear normal mode, in a nonlinear dual mass Hamiltonian system. which has 6th order homogeneous polynomial as a nonlinear term. are studied in this paper. By direct integration of the equations of motion. Poincare Map. which is a mapping of a phase trajectory onto 2 dimensional surface in 4 dimensional phase space. is obtained. And via the Birkhoff-Gustavson canonical transformation, the analytic expression of the invariant curves in the Poincare Map is derived for small value of energy. It is found that the nonlinear system. which is considered in this paper. has 2 or 4 nonlinear normal modes depending on the value of nonlinear parameter. The Poincare Map clearly shows that the bifurcation modes are stable while the mode from which they bifurcated out changes from stable to unstable.

• Proceedings of the KSRS Conference
• /
• 2004.10a
• /
• pp.479-482
• /
• 2004

Laminate Design of a composite tube for a space telescope(Fig. 1) under hygrothermal load is studied. Carpet plots for laminate effective engineering constants are generated and used for selecting the best tube lay-ups satisfying the optomechanical requirements for a space telescope being dimensional1y stable under orbital thermal loading. Despace of the tubes constructed with the selected lay-ups are calculated with a Zig-Zag Triangular Element which accurately represents through thickness stress variations for laminated structures. The effects of moisture absorption when exposed to humidity environment and moisture desorption through outgassing on the dimensional stability are also investigated.

• The Bulletin of The Korean Astronomical Society
• /
• v.43 no.1
• /
• pp.46.3-47
• /
• 2018

We present a general N-body exasolar system simulator in anticipation of upcoming searches for exoplanets and even exomoons by next generation telescopes such as James Webb Space Telescope. For habitable zones, traditionally defined by temperature, we here address the essential problem of dynamical stability of planetary orbits. Illustrative examples are presented on P-type orbits in stellar binary systems, that should be fairly common as in Kepler 16b. Specific attention is paid to reduced orbital lifetimes of exoplanets in the habitable zone by the stellar binary, that is propoesed by Maurice van Putten (2017). Especially, we focused on a classic work of complex three-body problem that is well known by Dvorak(1986). We charge his elliptic restricted three-body problem to extend unrestricted three-body problem to look into dynamical motions in view of circumbinary planet, furthermore, we suggest that opposite angular orientation of the planet is relative to the stability of orbits. In here, counter-rotation case is relatively more faster than co-rotation case for being stable. As a result, we find that various initial conditions and thresholds to approach dynamical stability and unstability with unexpectable isolated islands over enormous parameter space. Even, superkeplerian effect of binary is important to habitability of the exoplanet and we can verify that superfaster binary doesn't effect on th planet and increases survivality of planet around the binary.

• Journal of the Korean Chemical Society
• /
• v.30 no.1
• /
• pp.9-18
• /
• 1986

MNDO and STO-3G calculations were performed to determine relative stabilities of rotamers for ${\alpha}$-substituted acetones, $CH_2XCOCH_3$, X = F, Cl, OH, SH, and $NH_2$. It was found that rotamers corresponding to gauche forms are preferred for all the ${\alpha}$-substituents except for X = F and NH$_2$, for which the cis forms were the preferred ones. The stability of gauche form was dictated by the stabilizing two-orbital-two-electron interaction ${\sigma}_{cx}$-${\pi}_{co}^*$, operating uniquely in the gauche form due to the substantial vicinal overlap and energy gap narrowing between ${\sigma}_{cx}$ and ${\pi}_{co}^*$ orbitals. The energy gap narrowing was caused by the lowering of ${\pi}_{co}^*$ level due to the hyperconjugative ${\sigma}_{cx}^*$-${\pi}_{co}^*$ interactions; the red shift in the n-${\pi}^*$ transition was another effect of the relatively large ${\sigma}_{cx}^*$-${\pi}_{co}^*$ splitting. Various ${\sigma}-{\pi}$ interactions in the gauche form were found to be stronger in the third-row hetero atom system, X = Cl and SH. Interactions between nonbonding orbital on N, $n_N$ and vicinal C-C ${\sigma}$ bond were shown to be stronger in the trans than in the cis orientation.

• Applied Biological Chemistry
• /
• v.26 no.2
• /
• pp.125-131
• /
• 1983

Formal net charges, bond populations, atomic orbital coefficients, energy components and conformation of dimethyl-2,2-dichlorovinylphosphate have been studied theoretically by using the CNDO/2 molecular orbital calculation method in attempt to describe the reactivity and the stability of the molecule. From the analysis of rate equation, molecular orbital calculations and identification of the hydrolysis products, 2,2-dichloroacetaldehyde and dimethylphosphoric acid, a mechanism of the hydrolysis of dimethyl-2,2-dichlorovinylphosphate(DDVP) has been proposed. The hydrolysis of DDVP proceeds through the mechanism of nucleophilic addition, typical Micheal reaction in basic media. Therefore, it appears probable that the attack by strong nucleophile, hydroxide ion occurs at the increased positive charge $C_2({\alpha})$ atom of a staggered conformation due to the inductive effect (-)I>(+)R of 2,2-dichlorovinyl, electron-attracting group. And then, the hydrolytic scission involves the $C_2({\alpha})-O_3$, ${\pi}-anti-bonding\;orbital({\pi}^*)$ in the subsequent reaction in aqueous solution.

• Journal of Adhesion and Interface
• /
• v.23 no.3
• /
• pp.75-79
• /
• 2022

Graphene is a two-dimensional carbon allotrope composed of honeycomb sp² hybrid orbital bonds. It shows excellent electrical and mechanical properties and has been spotlighted as a core material for next-generation electronic devices. However, it exhibits low environmental stability due to the easy penetration or adsorption of external impurities from the formation of an unstable interface between the materials in the electronic devices. Therefore, this work aims to improve and investigate the low environmental stability of graphene-based field-effect transistors through direct growth using solid hydrocarbons as a precursor of graphene. Graphene synthesized from direct growth shows high electrical stability through reduction of change in charge mobility and Dirac voltage. Through this, a new approach to utilize graphene as a core material for next-generation electronic devices is presented.