• Bulletin of the Korean Chemical Society
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• 제26권9호
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• pp.1421-1426
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• 2005

The stationary point structures and relative energies between them as well as binding energies of $(CO)_2$ have been investigated at the CCSD(T) level using the correlation-consistent basis sets aug-cc-pVXZ(X=T,Q,5). It is found that while the equilibrium structure corresponds to the C-bonded T-shaped configuration with intermolecular distance of 4.4 $\AA$, there exists another minimum, slightly higher in energy ($\sim$10 $cm^{-1}$) than the global minimum, corresponding to the O-bonded T-shaped configuration with the intermolecular distance of 3.9 $\AA$. The CCSD(T) basis set limit binding energy of $(CO)_2$ is estimated to be 132 $cm^{-1}$.

• Textile Coloration and Finishing
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• 제10권4호
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• pp.53-61
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• 1998

The absorptions of ultraviolet rays of benzophenone derivatives were investigated in terms of the position of substituent, especially hydroxyl group. When the derivatives were added to the aqueous solution of Rhodamin B, which has very low light-fastness, all of them delayed the photofading of Rhodamin B solution. But on the fabrics, only the derivatives with the hydroxyl group at 2-position showed the good ability of ultraviolet rays absorption. The benzophenone derivatives absorb ultraviolet rays to form a hydrogen bond between hydroxyl group and carbonyl group, and return to their original structure by releasing heat energy. In solution, the derivatives can form a intermolecular hydrogen bond, and absorb the ultraviolet rays. But on the fabric, the intermolecular hydrogen bond is impossible, only hydroxyl group of 2-position forms a intramolecular hydrogen bond, and that makes the derivatives on the fabric absorb ultraviolet rays.

• Textile Coloration and Finishing
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• 제20권4호
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• pp.21-30
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• 2008

To understand the complex hydrogen bonding structure, several phenolic derivatives and benzoxazine model compounds are synthesized and characterized by Fourier transform infrared spectroscopy (FT-IR). The estimation of molar extinction coefficients for various types of hydrogen bonding species is systematically carried out by the curve-resolving of FT-IR spectra. The distribution of hydrogen bonding species in benzoxazine model dimers is quantitatively analyzed. It is revealed that benzoxazine dimers and BA-a polybenzoxazine are mainly composed of intramolecular interaction rather than intermolecular interaction.

• Bulletin of the Korean Chemical Society
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• 제29권2호
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• pp.305-308
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• 2008

We performed coupled-cluster calculations to determine the intermolecular interaction energy between two TiAu4 clusters. Our ab initio calculations predict that the binding energy is 2.89 eV, which is somewhat larger than the known binding energy of 2.0 eV for TiH4-TiH4. The intermolecular binding energy is relatively high, despite TiAu4 having all the attributes of a magic cluster. The favorable orbital interaction between occupied Au(6s) and unoccupied Ti(3d) orbitals leads to the strong dimeric interaction for TiAu4-TiAu4.

• Journal of the Korean Chemical Society
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• 제10권1호
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• pp.15-17
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• 1966

Intermolecular hydrogen-bonding between phenol and N,N'-dimethylanilines (DMA) has been studied by infrared spectrophotometry. Results show that DMA acts as n-and ${\pi}$-donor although n-complex predominates. O-H stretching frequency shifts (${\Delta}{\nu}$) were proportional to basicitys of DMA and excellent linearity was observed between ${\Delta}{\nu}$ and the Hammett substituent constant, ${\sigma}$.

• Bulletin of the Korean Chemical Society
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• 제23권12호
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• pp.1729-1732
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• 2002

The LB71350,(3S, 4R)-Epoxy-(5S)-[[N-(1-methylethoxy)carbonyl]-3-(methylsulfonyl)-L-valinyl]amino]-N-[2-methyl-(1R)-[(phenyl)carbonylpropyl-6-phenylhexanamide, is a novel HIV protease inhibitor. Its equilibrium solubility at room temperature was less than $40{\mu}g/mL.$ It was speculated that the low aqueous solubility might be due to the high crystalline lattice energy resulting from intermolecular hydrogen bonds. The present study was carried out to learn the solid-state characteristics of LB71350 using analytical methods such as NMR, FT-IR and XRD. $^{13}C$ Solid-state NMR, solution NMR, and FT-IR spectra of the various solid forms of LB71350 were used to identify the conformation and structure of the solid forms. The chemical shifts of $^{13}C$ solid-state NMR spectra suggest that the crystalline form might have 3 intermolecular hydrogen bondings between monomers.

• Macromolecular Research
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• 제12권1호
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• pp.94-99
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• 2004

We have performed Fourier transform infrared (FTIR) spectroscopy and differential scanning calorimetry (DSC) studies on blends of poly(vinyl phenol) (PVPh) with poly(n-alkylene 2,6-naphthalates) containing alkylene units of different lengths. The results indicate that each poly(ethylene 2,6-naphthalate) (PEN) and poly(trimethylene 2,6-naphthalate) (PTN) blend with PVPh is immiscible or partially miscible, but blends of poly(butylene 2,6-naphthalate) (PBN) with PVPh are miscible over the whole range of compositions in the amorphous state. FTIR spectroscopic analysis confirmed that significant degree of intermolecular hydrogen bonding occurs between the PBN ester carbonyl groups and the PVPh hydroxyl groups. The large difference in the degree of mixing in these blend systems is described in terms of the effect that chain mobility has on the accessibility of the ester carbonyl functional groups toward the hydroxyl groups of PVPh, which in turn impacts the miscibility of these blends.

• Bulletin of the Korean Chemical Society
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• 제1권4호
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• pp.117-121
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• 1980

The effect of lateral intermolecular interactions among the adsorbate molecules has been incorporated into the theory of multilayer physical adsorption developed previously by the present authors within the frame of Bragg-Williams approximation and the resulting adsorption isotherm has been used to interpret the adsorption data of tetramethylsilane vapor on clean iron film which we failed to account for in our previous works. The result has shown that up to the point where the relative pressure is about 0.7 considerable improvement is obtained but beyond this point there still remains large difference between theoretical and experimental isotherm. Such difference is supposed to arise from the neglect of effect of vertical interaction between the adsorbate molecules and the adsorbent surface.

• Bulletin of the Korean Chemical Society
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• 제12권6호
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• pp.652-658
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• 1991

The effect of intermolecular collisions in the infrared multiphoton dissociation (IRMPD) of difluorochloromethane was investigated using He, Ar, and $N_2$ as buffer gases. The reaction probability for IRMPD of difluorochloromethane was measured as a function of laser fluence and the buffer gas pressure under unfocused beam geometry. It was observed that the reaction probability was initially enhanced with the increase of buffer gas pressure up to about 20 torr, but showed a decline at higher pressures. The reaction probability increases monotonically with the laser fluence, but the rate of increase diminishes at higher fluences. An attempt was made to simulate the experimental results by the method of energy grained master equation (EGME). From the parameters that fit the experimental data, the average energy loss per collision, $<{\Delta}E>_d$, was estimated for the He, Ar, and $N_2$ buffer gases.

• Coupled systems mechanics
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• 제2권3호
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• pp.215-230
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• 2013

This paper investigates the pull-in instability of functionally graded poly-SiGe micro-beams under the combined electrostatic and intermolecular forces and temperature change. The exponential distribution model and Voigt model are used to analyze the functionally graded materials (FGMs). Principle of virtual work is used to derive the nonlinear governing differential equation which is then solved using differential quadrature method (DQM). A parametric study is conducted to show the significant effects of material composition, geometric nonlinearity, temperature change and intermolecular Casimir force.