• 한국염색가공학회지
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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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• 제23권4호
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• pp.633-636
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• 2002

• Bulletin of the Korean Chemical Society
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• 제31권10호
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• pp.2897-2902
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• 2010

Seven fully optimized geometries of 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) dimers have been obtained with density functional theory (DFT) method at the B3LYP/$6-311++G^{**}$ level. The intermolecular interaction energy was calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction energy of the dimers is $-23.69\;kJ{\cdot}mol^{-1}$. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomers to dimer with the temperature ranging from 200.0 K to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the hydrogen bonds dominantly contribute to the dimers, while the binding energies are not only determined by hydrogen bonding. The dimerization process can not occur spontaneously at given temperatures.

• 공업화학
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• 제9권2호
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• pp.185-192
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• 1998

네 종류의 폴리아믹산(PPA)은 서로 다른 구조의 디아민들인 3,3'-diaminodiphenyl sulfone(3,3'-$DDSO_2$), 4,4'-diarrinodiphenyl sulfone(4,4'-$DDSO_2$), 4,4'-methylene dianiline(4,4'-MDA) 및 4,4'-oxydianiline(4,4'-ODA)와 디안하이드라이드인 3,3', 4,4'-benzophenone tetracarboxylic dianhydride (BTDA)를 용매인 DMAc를 이용하여 합성되었다. 이들의 폴리아믹산(PAA)을 이용하여 poly[2,2-(m-phenylene)-5,5'-bibenzimidazole](PBI)와 용액 블렌딩하여 Blend-I, II, III, 그리고 IV로 칭하였으며, 이에 대한 시료를 필름이나 분말로 제조한 PBI/PAA 시스템을 예상된 $T_g$보다 높은 온도에서 열경화시켜 PBI/PI 블렌드로 전환시킨후 PI 합성시 사용된 디아민의 분자구조 변화에 따른 블렌드의 상용성과 그 상호작용의 상대적인 세기를 살폈다. 이로부터 본 연구에서 이용된 네 개의 블렌드들은 상용성을 보였으며, 이들 상용성을 가져다주는 상호작용의 세기는 Blend-III와 Blend-IV가 Blend-I와 Blend-II보다 큼을 보였다. 이와 같이 블렌드에 사용된 PI의 구조변화에 따라 상호작용이 다른 것은 PI합성시에 사용된 디아민의 구조에서 페닐링 사이에 존재하는 linkage인 O나 $CH_2$보다는 $SO_2$가 존재할 때 블렌드를 이루는 두 고분자사이의 상호작용인 수소결합력을 약화시키는 spacer로 작용하였다고 판단된다.

• Journal of Photoscience
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• 제6권4호
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• pp.165-170
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• 1999

Asymmetric recognition of chiral alcohol by fluorenone derivatives with chiral substituents through intermolecular hydrogen bonding interaction in the singlet excited state was attempted. 1-((1S, 2R, 5S)-(+)-Menthyloxycarbonyl)aminofluoren-9-one (1-MAF) and 1-((1S, 2R, 5S)-(+)-menthyloxycarbonyl)oxyfluoren-9-one (1-MOF) were synthesized and their photophysical behaviors were characterized by the measurement of absorption and fluorescence spectra, as well as the quantum yield and the lifetime of fluorescence. The excited singlet states of 1-MAF and 1-MOF were revealed to have characteristics similar to those of fluorenone, though the intramolecular CT nature was fairly suppressed as compared with 3- and 4-substituted aminofluorenones. Fluorescences of 1-MAF and 1-MOF in acetonitrile were quenched by the addition of alcohols. Differences in fluorescence quenching efficiency were hardly observe for rather small chiral alcohols such as (R)-(-)- or (S)-(+)-2-butanol, while bulky alcohols such as menthol and isopinocampheol showed chiral recognition effects in their fluorescence quenching of 1-MAF in either acetonitrile or butyronitrile.

• Coupled systems mechanics
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• 제6권3호
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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.

• Bulletin of the Korean Chemical Society
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• 제34권9호
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• pp.2711-2719
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• 2013

Hydrogen bonding interaction between alcohols and water molecules is an important characteristic in the aqueous solutions of alcohols. In this paper, a series of molecular dynamics simulations have been performed to investigate the aqueous solutions of low molecular weight alcohols (methanol, ethylene glycol and glycerol) at the concentrations covering a broad range from 1 to 90 mol %. The work focuses on studying the effect of the alcohols molecules on the hydrogen bonding of water molecules in binary mixtures. By analyzing the hydrogen bonding ability of the hydroxyl (-OH) groups for the three alcohols, it is found that the hydroxyl group of methanol prefers to form more hydrogen bonds than that of ethylene glycol and glycerol due to the intra-and intermolecular effects. It is also shown that concentration has significant effect on the ability of alcohol molecule to hydrogen bond water molecules. Understanding the hydrogen bonding characteristics of the aqueous solutions is helpful to reveal the cryoprotective mechanisms of methanol, ethylene glycol and glycerol in aqueous solutions.

• 폴리머
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• 제25권5호
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• pp.649-656
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• 2001

비닐아세테이트-비닐알핀을 (VAc-VAL) 공중합체의 조성에 따른 폴리(4-비닐피리딘)(P4VP)/VAc-VAL 공중합체 블렌드의 상용성을 조사하였다. 블렌드 시료의 시차 주사 열분석(DSC0 및 광학현미경에 의한 상분리온도 조사(TOM)를 통하여 P4VP는 VAL의 조성이 30 mole% 이상 함유된 VAc-VAL 공중합체들과 상용성이 있음이 확인되었다. 상용성 P4VP/Vac-VAL 공중합체 블렌드의 푸리에 변환 적외선(FT-IR) 분광 분석 결과 비닐피리딘과 비닐알코올 히드록실기 상에 강한 분자간 수소결합이 형성됨을 확인하였다. 성분 고분자 사이에 분자간 수소결합에 의해서 고분자 블렌드의 상용성이 유도되는 고분자 블렌드계의 열역학적 모델인 Association 모델을 이용하여 P4VP/VAc-VAL 공중합체 블렌드의 이론적인 상 그림을 구하였다. 이론적으로 계산된 binodal 곡선을 실험적으로 구한 흐림점 생성 곡서과 잘 일치하는 결과를 보였다.

• Korea-Australia Rheology Journal
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• 제15권1호
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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.

• Elastomers and Composites
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• 제49권2호
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• pp.134-143
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• 2014

자가치유형 아스팔트를 구현하기 위하여 분자간결합력이 큰 고분자를 아스팔트에 투입시켰다. 사용된 고분자는 셜린, 나일론 및 폴리에스터이다. 이 고분자들은 가공온도가 $200^{\circ}C$를 넘어 고체상태로는 투입이 어려워 용액상태로 첨가하였다. 고분자가 첨가된 아스팔트들은 우수한 개질효과와 치유효과를 나타내었다. 인장강도에서 고분자개질아스팔트들은 고분자가 5% 투입되었으나 강도는 18%이상 증가하였다. 고분자와 아스팔트분자 간에 상호작용이 있는 것으로 보인다. 특히 셜린과의 분자간결합력이 가장 큰 것으로 보인다. 셜린은 아스팔트와 수소결합 및 아스팔트내에 존재하는 금속들과 이온결합을 할 것이다. 치유성에 있어서는 인장강도 면에서 셜린이 가장 높은 138%의 치유능을 나타내었으며 복합모듈러스 면에서는 폴리에스터가 141%의 치유능을, 충격강도 면에서는 나일론이 131%의 치유능을 보였다. 이는 치유능 해석에서 고분자의 분자간결합력도 중요 사항이지만 고분자와 아스팔트간의 상호작용 또한 중요한 고려 사항이 되어야함을 의미한다.