• Bulletin of the Korean Chemical Society
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• v.28 no.2
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• pp.193-199
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• 2007

Raman and fluorescence spectroscopies were employed to study the coil effects on the intermolecular structure of a rod-coil liquid crystalline (LC) oligomer, the esterification products of ethyl 4-[4'-oxy-4-biphenylcarbonyloxy]- 4'-biphenylcarboxylate with poly(propylene)oxides (PPO) (DP=12) and poly(ethylene oxide)s (PEO) (DP=12). Three different vibrational modes (carbonyl, aromatic C-H, and aromatic C=C) obtained from the Raman experiment at variable temperature indicate that PPO and PEO coils induce the hydrogen bonding in a different manner. Further information about the micro-environment around the mesogenic unit obtained by fluorescence excitation spectra of P12-4 (LC with PPO coil) and 12-4 (LC with PEO coil) suggests that the mesogenic unit of P12-4 is quite different from that of 12-4 in intermolecular structure. This study supports the results obtained only from Raman spectroscopy, providing more accurate information about the intermolecular structural changes of liquid crystalline polymers at a molecular level during the phase transitions.

• YAKHAK HOEJI
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• v.37 no.2
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• pp.119-123
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• 1993

A spectrophotomertic method is proposed for the determination of antihistamines. The method is based on solvent extraction of the ion pair formed between antihistamines and colored picric acid into chloroform. The binding state of antihistamines-picric acid complexes were presumed by IR and $^{1}$H-NMR spectra as intermolecular hydrogen bonding. This method was applicable to the determination of antihistamines in the pharamaceutical preparations.

• Proceedings of the KAIS Fall Conference
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• 2009.12a
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• pp.103-107
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• 2009

Intramolecular association is an important contribution to the overall hydrogen bonding in supercritical fluid systems, especially in systems of colloidal and biological interest. Amphiphile systems, especially micelle and microemulsion systems, showed highly non-ideal behavior due to the intermolecular association and intramolecular association. The objective of this research is to present a lattice fluid equation of state that combines the quasi-chemical nonrandom lattice fluid model with modified Veytsman statistics for intra + inter molecular association to calculate phase behavior for mixture containing surfactant systems. The present EOS could correlate the literature data well for mixtures containing nonionic surfactant systems.

• Journal of Adhesion and Interface
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• v.15 no.4
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• pp.161-168
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• 2014

New self-assembled discotic liquid crystals have been prepared through single hydrogen bonding between phenol and pyridine moieties, and their liquid crystalline properties were investigated. For the construction of discotic structure, we used phloroglucinol as a core molecule and trans-4-alkoxy-4'-stilbazoles with systematically varied alkyl chain lengths as peripheral units. FTIR results showed that the intermolecular hydrogen bonds between core and peripheral molecules are successfully formed, and the stability of the hydrogen bond is strongly influenced by molecular ordering. Discotic complexes exhibited different liquid crystalline phases depending on the length of alkyl chains around the discotic mesogen. The discotic complexes with longer alkyl chains showed hexagonal columnar mesophases, while the other complexes formed nematic columnar mesophases. These results indicated that the type of mesophase structure was strongly dependent on the alkyl chain length around the aromatic core.

• Coupled systems mechanics
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• v.6 no.3
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• pp.369-376
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• 2017

Intermolecular interaction energies and conformer geometries of the hydrogen bonded acrylamide dimers have been studied by using the second-order Møller-Plesset (MP2) perturbation theory and the density functional theory (DFT) with 17 density functionals. Dunning's correlation consistent basis sets (up to aug-cc-pVTZ) have been used to study the basis set effects. The DFT calculated interaction energies are compared to the reference energy data calculated by the MP2 method and the coupled cluster method at the complete basis set (CCSD(T)/CBS) limit in order to determine the relative performance of the studied density functionals. Overall, dispersion-energy-corrected density functionals outperform uncorrected ones. The ${\omega}B97XD$ density functional is particularly effective in terms of both accuracy and computational cost in estimating the reference energy values using small basis sets and is highly recommended for similar calculations for larger systems.

• Journal of the Korean Chemical Society
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• v.55 no.3
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• pp.385-391
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• 2011

The time-dependent density functional theory (TDDFT) method has been carried out to investigate the excitedstate hydrogen-bonding dynamics of phenol-$(H_2O)_2$ complex. The geometric structures and infrared (IR) spectra in ground state and different electronically excited states ($S_1$ and $T_1$) of the hydrogen-bonded complex have been calculated using the density functional theory (DFT) and TDDFT method. A ring of three hydrogen bonds is formed between phenol and two water molecules. We have demonstrated that the intermolecular hydrogen bond $O_1-H_2{\cdots}O_3-H$ of the three hydrogen bonds is strengthened in $S_1$ and $T_1$ states. In contrast, the hydrogen bond $O_5-H_6{\cdots}O_1-H$ is weakened in $S_1$ and $T_1$ states. These results are obtained by theoretically monitoring the changes of the bond lengths of the hydrogen bonds and hydrogen-bonding groups in different electronic states. The hydrogen bond $O_1-H_2{\cdots}O_3-H$ strengthening in both the $S_1$ and $T_1$ states is confirmed by the calculated stretching vibrational mode of O-H (phenol) being red-shifted upon photoexcitation. The hydrogen bond strengthening and weakening behavior in electronically excited states may exist in other ring structures of phenol-$(H_2O)_n$.

• Polymer(Korea)
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• v.25 no.5
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• pp.649-656
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• 2001

Miscibility of poly(4-vinylpyridine) (P4VP) blends with poly(vinyl acetate-co-vinyl alcohol) (VAc-VAL copolymers) was investigated as a function of comonomer composition of VAc-VAL copolymers. Differential scanning calorimetry (DSC) and thermo-optical microscopic (TOM) analysis confirmed that P4VP is miscible with VAc-VAL copolymers containing more than 30 mole% VAL. Fourier transform inflated (FT-IR) spectroscopic analysis revealed that the strong intermolecular hydrongen bonding interaction between the vinylpyridine and VAL hydroxyl group was formed. Theoretical phase diagram was constructed by the calculation using the Association model, a thermodynamic model for hydrogen-bonded polymer blend systems developed by Coleman et al. The calculated theoretical binodal phase diagrams were in good agreement with the experimentally determined cloud point curves.

• Elastomers and Composites
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• v.49 no.2
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• pp.134-143
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• 2014

Polymers are introduced to neat asphalt to prepare self-healing asphalt. The polymers are Surlyn, Nylon and polyethyleneterephtalate(PET). Since they are known as having high intermolecular force, they have high processing temperature. Therefore they are hardly introduced into the asphalt as bulk state. So in this study, they are introduced as solutions. Polymer-modified asphalts showed excellent modification effect and also healing effect. 5% polymer added asphalt showed more than 18% increased tensile strength. This tensile strength increment can be explained by polymer's intermolecular forces. Especially Surlyn interacts with asphalt molecules by hydrogen bonding and also with metals in asphalt by ionic bonding. When it comes to healing aspect the healing efficiency of Surlyn increased to 138% based on tensile strength. That of PET increased to 141% based on complex modulus and in case of Nylon it increased to 131% based on impact strength. This tells that in dealing with healing efficiency the important considering factors are not only the intermolecular forces of the polymers but also the interaction between the polymer and asphalt molecules.

• Korea-Australia Rheology Journal
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• v.15 no.1
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• pp.1-7
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• 2003

A new method is introduced to build up organic/organic multilayer films composed of cationic poly(allylamine hydrochloride) (PAH) and negatively charged poly (sodium 4-styrenesulfonate) (PSS) using the spinning process. The adsorption process is governed by both the viscous force induced by fast solvent elimination and the electrostatic interaction between oppositely charged species. On the other hand, the centrifugal and air shear forces applied by the spinning process significantly enhances desorption of weakly bound polyelectrolyte chains and also induce the planarization of the adsorbed polyelectrolyte layer. The film thickness per bilayer adsorbed by the conventional dipping process and the spinning process was found to be about 4 ${\AA}$ and 24 ${\AA}$, respectively. The surface of the multilayer films prepared with the spinning process is quite homogeneous and smooth. Also, a new approach to create multilayer ultrathin films with well-defined micropatterns in a short process time is Introduced. To achieve such micropatterns with high line resolution in organic multilayer films, microfluidic channels were combined with the convective self-assembly process employing both hydrogen bonding and electrostatic intermolecular interactions. The channels were initially filled with polymer solution by capillary pressure and the residual solution was then removed by the .spinning process.

• Polymer(Korea)
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• v.26 no.6
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• pp.737-744
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• 2002

Thermodynamic miscibility of the binary blends composed of semi-crystalline poly (butylene 2,6-naphthalate) (PBN) and amorphous poly (4-vinylphenol) (PVPh) was investigated using differential scanning calorimetry (DSC) and Fourier transform infrared (FTIR) spectroscopy. DSC scan results showed that there was a single glass transition temperature (T$\_$g/) for each blend. Crystalline melting temperature (T$\_$m/) depression of the PBN in the blends was also observed with the increase of PVPh content. Both results of the single T$\_$g/ and the depression of T$\_$m/ for the PBN/PVPh blends indicate that the blends are thermodynamically miscible at the molecular level. FTIR spectroscopic analysis confirmed that strong intermolecular hydrogen bonding interactions between the ester carbonyl groups of the PBN and the hydroxyl groups of the PVPh are occurred.