• 대한화학회지
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• 제10권1호
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• pp.25-31
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• 1966

폴리아크릴로니트릴을 加熱할 때 着色과 同時에 構造變化가 있다는 것은 잘 알려진 事實이며 이것은 部分水素化나프틸리딘型環을 形成함에 基因하는 것으로 알려지고 있다. 本硏究는 이와 같은 構造變化의 反應을 動力學的 및 統計學的으로 取扱하여 지금까지 알려지지 않았던 새로운 事實들을 發見하였다. 첫째로 폴리아크릴로니트릴을 加熱할 때의 니트릴基의 減少는 一次反應이라는 것이며 이는 環形成反應이 긴連鎖反應으로 이루어지지 않는다는 것을 말해 주는 것이다. 다시 말하면 環形成時의 kinetic chain length는 極히 짧다는 것이다. 또 本 構造變化는 반드시 分子間反應(架橋結合)이 아니드라도, 일어날 수 있다는 것을 證明했다. 둘째로 環形成으로 니트릴基가 減少할 때 19~22%의 니트릴基가 殘存한다는 것이며 이를 統計學的으로 解析해본 結果 19.2%라는 計算値를 얻었으며 이는 實驗値와 잘 맞는 數値이다.

• 대한화학회지
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• 제40권3호
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• pp.187-195
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• 1996

한 분자의 시안화수소와 두 분자의 플루오르화수소 사이에 생성 가능한 다섯개의 수소결합 삼합체들에 대하여 TZ+P 수준의 기본조를 사용하여 ab initio 계산을 하였다. 이것들의 몇 가지 바닥상태 성질을 구하여 단위체와 이합체들의 대응하는 성질과 비교하였다. 앞으로 얻울 수 있게 될 실험 자료들을 보충하기 위하여 계산한 평형 기하구조, 안정화 에너지 및 쌍극자 모멘트를 나타냈다. 이 수준의 근사법에서는 분자내 결합거리는 항상 실험값보다 작게 계산되었지만, 분자간 거리와 쌍극자 모멘트는 크게 계산되었다. 다섯개의 삼합체중에서 HCN$(HF)_2$가 가장 안정하고, 또한, $(HCN)_2HF$보다도 더 안정한 것으로 나타났다. 분자간 상호작용의 비가감성에 대한 전형적인 특징은 HCN$(HF)_2$에서 비교적 강했다.

• Bulletin of the Korean Chemical Society
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• 제31권4호
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• pp.881-886
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• 2010

A novel Schiff base N-(2,4-dinitro-phenyl)-N'-(1-phenyl-ethylidene)-hydrazine has been synthesized and structurally characterized by X-ray single crystal diffraction, elemental analysis, IR spectra and UV-vis spectrum. The crystal belongs to monoclinic with space group P21/n. The molecules are connected via intermolecular O-$H{\cdots}O$ hydrogen bonds into 1D infinite chains. The crystal structure is consolidated by the intramolecular N-$H{\cdots}O$ hydrogen bonds. weak intermolecular C-$H{\cdots}O$ hydrogen bonds link the molecules into intriguing 3D framework. Furthermore, Density functional theory (DFT) calculations of the structure, stabilities, orbital energies, composition characteristics of some frontier molecular orbitals and Mulliken charge distributions of the title compound were performed by means of Gaussian 03W package and taking B3LYP/6-31G(d) basis set. The time-dependent DFT calculations have been employed to calculate the electronic spectrum of the title compound, and the UV-vis spectra has been discussed on this basis. The results show that DFT method at B3LYP/6-31G(d) level can well reproduce the structure of the title compound.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2007년도 춘계학술대회B
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• pp.2678-2683
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• 2007

The interaction between metal molecules and liquid metal molecules was modeled in the molecular scale and simulated by the molecular dynamics method in order to understand behaviors of the cluster on metallic surface in collision process. Lennard-Jones potential had been used as intermolecular potential, and only attraction 때 d repulsion had been used for the behavior of the cluster on the metal surface. As results, the behavior of the cluster was so much influenced by the cluster of liquid metal temperature and function of molecules forces, such as attraction and repulsion, in the collision progress. These results of simulation will be the foundation for the micro fabrication manufacturing by using spray application technology.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2007년도 춘계학술대회B
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• pp.2702-2707
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• 2007

The purpose of this study is to calculate the behavior of molecules for the generation of homogeneous thin-films in the process of spray deposition. The calculation system was composed of a suface molecular region and droplet molecular region. The thin-film was generated when droplet molecules fell to surface molecules. Lennard-Jones potential had been used as intermolecular potential, and only attraction 때 d repulsion had been used for the behavior of the droplet on the solid surface. As results, the behavior of the droplet was so much influenced by the surface temperature in the spray deposition process. High temperature of surface has higher porosity and larger spread area. It was found that simulation results generally agreed well with previous the experimental results. This simulation result will be the foundation for the deposition processes of industry.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2007년도 춘계학술대회B
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• pp.1912-1915
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• 2007

The disjoining pressure is critical in modeling the transport phenomena in small scales. They are very useful in characterizing the non-continuum effects that are not negligible in heat and mass transports in the film of less than submicro-scales. We present he disjoining pressure of thin film absorbed on solid substrate using Molecular Dynamics Simulation (MD). The disjoining pressure with respect to the film thickness is accurately calculated in the resolution of a molecular scale. The characteristics of the pressure are discussed regarding the molecular nature of the fluid system like molecular diameter and intermolecular interaction. Also, the MD results are compared with those based on the macroscopic approximation of the slab-like density profile. Significant discrepancy is observed when the effective film thickness is less than several molecular diameter

• 한국연소학회:학술대회논문집
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• 한국연소학회 2004년도 제29회 KOSCI SYMPOSIUM 논문집
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• pp.161-166
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• 2004

A study of argon droplet vaporization is conducted using molecular dynamics. Instead of using traditional method such as the Navier-Stokes equation. Molecular dynamics uses Lagrangian frame to describe molecular behavior in a system and uses only momentum and position data of all molecules in the system. So every property is not a hypothetical input but a statistical result calculated from the momentum and position data. This work performed a simulation of the first-order stability for phase transition of a three dementional submicron argon droplet within quiescent environment. Lennard-Jones 12-6 potential function is used as a intermolecular potential function. The molecular configuration is examined while an initially non-sperical droplet is changed into the spherical shape and droplet evaporates or condensates.

• Bulletin of the Korean Chemical Society
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• 제31권5호
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• pp.1326-1330
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• 2010

Evidences have proved the versatile role of sulfur atom in supramolecular chemistry. $^1$Presence of S atom in the molecule usually results in the specific structural properties of molecules. In the present study, $S{\cdots}arene$, $N{\cdots}arene$, $CH{\cdots}{\pi}$, $CH{\cdots}S$ and $CH{\cdots}N$ type of weak interactions stabilize the conformation and self assembly of symmetrical as well as dissymmetrical molecules.

• Bulletin of the Korean Chemical Society
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• 제31권5호
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• pp.1172-1176
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• 2010

Regioselective perfluorinated [3+2] cycloadducts and 1,2-adducts have been prepared by 1,3-dipolar cycloaddition between benzaldoxime NH-nitrone and perfluorinated alkene, perfluoro-2-methyl-2-pentene. Although the cycloaddition reaction is carried out at room temperature, the corresponding perfluorinated compounds are effectively produced in a high yield. In particular, the methoxy-substituted adducts (4 and 7a) show the self-assembled structure by intermolecular interactions. These derivatives were characterized by IR, $^1H$ and $^{19}F$ NMR, and the absolute structure of perfluorinated adducts was confirmed by X-ray crystallography.

• Archives of Pharmacal Research
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• 제7권2호
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• pp.115-120
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• 1984

The crystals of bromhexine-HCl, $C_{14}$ H$_{21}$ N$_{2}$Br$_{2}$Cl, are orthohombic, space group Pca2 with a = 14.598(2)A, b=12.461(3)A, c =9 9.186(1) A and Z = 4. Intensity dat for 967 reflections (Fobs > 6.sigma.(F)) were collected on a Rigaku-Denki automatic four circle diffractometer. The structure was solved by the Patterson and Fourier methods. Refinements were carried out to the final R value of 0.082. The cyclohexane ring has a normal chair form and the benzene ring is planar. There are three independenet hydrogen bounds in the structure. One is an intermolecular hydrogen bond (N-H... Cl) and the others are intramolecular hydrogen bonds (N-H...Br, N$^{+}$-H...Cl$^{[-10]}$ ) Apart from the hydrogen bounding system the molecules are held together in the crystal by van der Waals force.e.