• Journal of the Korean Graphic Arts Communication Society
• /
• v.16 no.3
• /
• pp.147-156
• /
• 1998

A Photosensitive Crown Ether Styryl Dye derivative(CESD) was prepared for the application and the structure of it was discussed. Light excitation causes the trans-cis isomerization of CESD yielding a conformation suitable to form a coordination bond between an anion group and a metal cation located in crown ether. Intermolecular complex stabilized the cis isomer that absorbs at a shorter wavelength in the trend-cis isomerization. Application of CESD was suggested.

• Journal of the Korean Chemical Society
• /
• v.16 no.3
• /
• pp.135-141
• /
• 1972

In the past years, a number of theories have been published to elucidate the structure of liquid water. common to most of these theories is that water mainly consist of several different kinds of clusters and also hydrogen bonds in water may be bent to some degree. Recentrly, in a series of paper, Jhon and Eyring successfully explained thermodynamic, dielectric, surface and transport properites of water, assuming that it contains small domains of about 46 molecules. According to the theory, the cluster size does not change with temperature, but the cluster concentration changes. In this paper, the potential function for the hydrogen bond, the dispersion energy and dipole-dipole interaction terms. The calculated results show that the domain of nearly 46 molecules is energetically most probable, and its size is independent of temperature. And also, we evaluated the effect of angel variation of the bent hydrogen bond. In addition, the relaxation energy different for ice and water is also explained by this method.

• Polymer(Korea)
• /
• v.24 no.6
• /
• pp.854-859
• /
• 2000

The synthesis of poly(N,N-dimethylamino ethyl methacrylate (DMAEMA)-block-poly(ethylene glycol) (PEG)) copolymer has been carried out and the block copolymer was characterized by FT-IR, DSC, and $^1$H-NMR. The formation of polymeric nanoaggregation was observed in the solution mixture of poly(DMAEMA) -block-PEG copolymer and poly (ethyl acrylamide) (EAAm) due to the intermolecular interaction via hydrogen bond between DMAEMA and poly(EAAm). The formation of polymeric nanoaggregation was observed above critical micelle concentration (CMC).

• Bulletin of the Korean Chemical Society
• /
• v.17 no.2
• /
• pp.201-205
• /
• 1996

The crystal and molecular structure of thiourea dioxide, (NH2)2CSO2, was determined by x-ray single crystal diffraction techniques. Lattice constants are a=10.669(2), b=10.119(2), and c=3.9151(5) Å with the space group Pnma and Z=4. The thiourea portion of the molecule has a planar conformation. When the two oxygen atoms are included, the sulfur atom is at the apex of a trigonal pyramid formed with the two oxygen atoms and the carbon atom as the base. The crystal structure is stabilized by strong intermolecular hydrogen bonds. Ab initio calculations were performed to investigate the bonding features and reactivity of thiourea dioxide. The calculated bond order of S-C is only 0.481. The hydrogen bond energy was computed to be 22.3 kcal/mol for dimer. MEP analysis reveals that the sites on nucleophilic reactions are S and C atoms.

• Bulletin of the Korean Chemical Society
• /
• v.27 no.4
• /
• pp.495-502
• /
• 2006

Intramolecular energy flow and C-$H_{methyl}$ and C-$H_{ring}$ bond dissociations in vibrationally excited toluene in the collision with HF have been studied by use of classical trajectory procedures. The energy lost by the vibrationally excited toluene upon collision is not large and it increases slowly with increasing total vibrational energy content between 20,000 and 45,000 $cm ^{-1}$. Above the energy content of 45,000 $cm ^{-1}$, however, energy loss decreases. Furthermore, in the highly excited toluene, toluene gains energy from incident HF. The temperature dependence of energy loss is negligible between 200 and 400 K. Energy transfer to or from the excited methyl C-H bond occurs in strong collisions with HF transferring relatively large amount of its translational energy (>> $k_BT$) in a single step, whereas energy transfer to the ring C-H bond occurs in a series of small steps. When the total energy content $E_T$ of toluene is sufficiently high, either C-H bond can dissociate. The C-$H_{methyl}$ dissociation probability is higher than the C-$H_{ring}$ dissociation probability. The dissociation of the ring C-H bond is not the result of the intermolecular energy flow from the direct collision between the ring C-H and HF but the intramolecular flow of energy from the methyl group to the ring C-H stretch. The C-$H_{ring}$${\cdot}{\cdot}{\cdot}$HF interaction is not important in transferring energy and in turn bond dissociation.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.5
• /
• pp.1494-1502
• /
• 2013

Energy flow and C-$H_{methyl}$ and C-$H_{ring}$ bond dissociations in vibrationally excited toluene in the collision with $N_2$ and $O_2$ have been studied by use of classical trajectory procedures. The energy lost by the vibrationally excited toluene upon collision is not large and it increases slowly with increasing total vibrational energy content between 5,000 and 45,000 $cm^{-1}$. Intermolecular energy transfer occurs via both of V-T and V-V transfers. Both of V-T and V-V transfers increase as the total vibrational energy of toluene increases. When the total energy content $E_T$ of toluene is sufficiently high, either C-H bond can dissociate. The C-$H_{methyl}$ dissociation probability is higher than the C-$H_{ring}$ dissociation probability, and that in the collision with $N_2$ is larger than with $O_2$.

• Bulletin of the Korean Chemical Society
• /
• v.5 no.4
• /
• pp.162-167
• /
• 1984

Equilibrium and dynamical behaviors of an n-alkane poymer (decane) in solution have been investigated by a molecuar dynamics simulation method. The polymer is assumed to be a chain of elements $(CH_2)$ interconnected by bonds having a fixed bond length and bond angle, but esch bond of the polymer is allowed to execute hindered internal rotation. The calculation explicitly considers the molecular naturer of solvent by including the intermolecular interactions between slovent-solvent molecules and chain element-solvent molecule. We present the results of calculations on (1) equilibrium properties (the solvent molecule-chain element pair correlation function, chain element-chain element pair correlation function, the mean square end-to-end distance and the mean square radius of gyration of the polymer) and (2) dynamic properties (four different autocorrelation functions, namely, the autocorrelation functions for the end-to-end distance and the radius of gyration, and the velocity autocorrelation functions for the center of mass and the end point of the chain). We found that the physical properties of the polymer chain depends sensitively on temperature. Comparison of the present work with other authors' results is also presented.

• Archives of Pharmacal Research
• /
• v.15 no.1
• /
• pp.52-57
• /
• 1992

The molecular structure of a natural compound was determined by single crystal X-ray diffraction analysis. The compound was isolated by methanol extraction and repeated chromatography from the stem of Paulownia tomentosa. Yellow prismatic crystals of the compound, which were recrystallized from tetrahydrofuran, are triclinic, with a = 7.310 (6), b = 10.753(6), c = 11.586(5) ${\AA}.\;\alpha= 93.30(6),\;\beta=105.62(10),\;\gamma=109.49(7)^\circ,\;D_x=1.514,\;D_m=1.51 g/cm^3$, space group P1 and Z = 2. The structure was solved by direct method, and refined by least-squares procedure to the final R-value of 0.032 for 1271 independent reflections $(F\le3\sigma{(F))}$. The compound is one of new furanquinone analogue. The molecule has a nearly planar conformation with an intramolecular hydrogen bond. In the crystal, the planar molecules are arranged as a prallel sheet-like pattern, and these stackings are stabilized by the O-H...O type intermolecular hydrogen bonds. The other intermolecular contacts appear to be the normal van der Waals interactions.

• Bulletin of the Korean Chemical Society
• /
• v.33 no.7
• /
• pp.2238-2246
• /
• 2012

Molecular dynamics simulations have been performed to investigate hydrogen bonding characteristics of hydroxyl groups in glucose aqueous solutions with different concentrations. The hydrogen bonding abilities and strength of different O and H atom types have been calculated and compared. The acceptor/donor efficiencies have been predicted and it has been found that: (1) O2-HO2 and O3-HO3 are more efficient intramolecular hydrogen bonding acceptors than donors; (2) O1-HO1, O4-HO4 and O6-HO6 are more efficient intramolecular hydrogen bonding donors than acceptors; (5) O1-HO1 and O6-HO6 are more efficient intermolecular hydrogen bonding acceptors than donors while hydroxyl groups O2-HO2 and O4-HO4 are more efficient intermolecular hydrogen bonding donors than acceptors. The hydrogen bonding abilities of hydroxyl groups revealed that: (1) the hydrogen bonding ability of OH2-$H_w$ is larger than that of hydroxyl groups in glucose; (2) among the hydroxyl groups in glucose, the hydrogen bonding ability of O6-HO6 is the largest and the hydrogen bonding ability of O4-HO4 is the smallest; (3) the intermolecular hydrogen bonding ability of O6-HO6 is the largest; (4) the order for intramolecular hydrogen bonding abilities (from large to small) is O2-HO2, O1-HO1, O3-HO3, O6-HO6 and O4-HO4.

• Bulletin of the Korean Chemical Society
• /
• v.27 no.10
• /
• pp.1641-1647
• /
• 2006

Vibrational relaxation and competitive C-$H_{methyl}$ and C-$H_{ring}$ bond dissociations in vibrationally excited methylpyrazine in the collision with HF have been studied by use of classical trajectory procedures. The energy lost by the vibrationally excited methylpyrazine upon collision is not large and it increases slowly with increasing total vibrational energy content between 20,000 and 45,000 $cm^{-1}$. Above the energy content of 45,000 $cm^{-1}$, however, energy loss decreases. The temperature dependence of energy loss is negligible between 200 and 400 K, but above 45,000 $cm^{-1}$ the energy loss increases as the temperature is raised. Energy transfer to or from the excited methyl C-H bond occurs in strong collisions with HF, that is, relatively large amount of translational energy is transferred in a single step. On the other hand, energy transfer to the ring C-H bond occurs in a series of small steps. When the total energy content ET of methylpyrazine is sufficiently high, either or both C-H bonds can dissociate. The C-$H_{methyl}$ dissociation probability is higher than the C-$H_{ring}$ dissociation probability. The dissociation of the ring C-H bond is not the result of the direct intermolecular energy flow from the direct collision between the ring C-H and HF but the result of the intramolecular flow of energy from the methyl group to the ring C-H stretch.