• 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.

• Bulletin of the Korean Chemical Society
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• 제31권8호
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• pp.2247-2254
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• 2010

The surface structures of copper phthalocyanine (CuPc) thin films deposited on sulphur-passivated and plane perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA)-covered InAs(100) surfaces have been studied by low energy electron diffraction (LEED) and van der Waals (vdW) intermolecular interaction energy calculations. The annealing to $300^{\circ}C$ and $450^{\circ}C$ of $(NH_4)_2S_x$-treated InAs(100) substrates produces a ($1{\times}1$) and ($2{\times}1$) S-passivated surface respectively. The CuPc deposition onto the PTCDA-covered InAs(100) surface leads to a ring-like diffraction pattern, indicating that the 2D ordered overlayer exists and the structure is dominantly determined by the intermolecular interactions rather than substrate-molecule interactions. However, no ordered LEED patterns were observed for the CuPc on S-passivated InAs(100) surface. The intermolecular interaction energy calculations have been carried out to rationalise this structural difference. In the case of CuPc unit cells on PTCDA layer, the planar layered CuPc structure is more stable than the $\alpha$-herringbone structure, consistent with the experimental LEED results. For CuPc unit cells on a S-($1{\times}1$) layer, however, the $\alpha$-herringbone structure is more stable than the planar layered structure, consistent with the absence of diffraction pattern. The results show that the lattice structure during the initial stages of thin film growth is influenced strongly by the intermolecular interactions at the interface.

• Bulletin of the Korean Chemical Society
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• 제23권4호
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• pp.633-636
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• 2002

• Journal of Information Display
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• 제4권2호
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• pp.29-34
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• 2003

We have studied liquid crystal (LC) molecular alignment on rubbed and photoaligned surfaces. Particular attention was paid to the intermolecular liquid crystalline interaction. We will first show that uniform molecular orientation on a rubbed surface does not mean spatially uniform interaction between the surface and LC molecules. Rather LCs tend to align themselves through LC interaction. The existence of nonuniformity of rubbing was successfully visualized by double surface treatment. The importance of intermolecular LC interaction was also found in the orientation formation process in 5CB evaporated on rubbed and photoaligned surfaces. By simultaneously analyzing polarized UVNIS absorption and second-harmonic generation (SHG) using the maximum entropy method, we succeeded in obtaining the temporal variation of the orientational distribution functions in the film forming process. The distribution anisotropy and pretilt are found to be generated under the influence of intermolecular LC interaction.

• Bulletin of the Korean Chemical Society
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• 제5권6호
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• pp.245-248
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• 1984

Raman spectroscopy was used to study the reorientational motion of hexafluorobenzene in benzene and also in neutral solvents. From the viscosity dependence of the reorientation time, intermolecular interaction in the systems was investigated. No evidence was found to support the presence of long-lived 1:1 complex of hexafluorobenzene and benzene. The unusual viscosity dependence of the reorientational motion observed in the systems was explained as due to the formation of transient complexes.

• 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.

• 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.

• 제어로봇시스템학회:학술대회논문집
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• 제어로봇시스템학회 2002년도 ICCAS
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• pp.108.6-108
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• 2002

It is greatly important to understand the mechanics of AFM-based nanorobotic manipulation for efficient and reliable handling of nanoparticles. Robust motion control of an AFM-based nanorobotic manipulation is much challenging due to uncertain mechanics in tip-sample interaction dominated by surface and intermolecular force and limitations in force and visual sensing capability to observe environment. This paper investigates a nanomechanic modeling which enables simulation for AFM-based nanorobotic manipulation , and its application to motion planning of an AFM-based nanorobot. Based on the modeling of intermolecular and adhesion force in AFM-based nanomanipulation, the behaviors of an AFM ca...

• 대한화학회지
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• 제29권3호
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• pp.304-310
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• 1985

송아지 흉선 nucleohistone의 DNase 1에 對한 susceptibility와 相互作用의 cooperativity에 미치는 spermine의 效果를 nucleostone의 構造變移와 關聯시켜 調査하였다. 이들 data로 부터 nucleohistone은 遊離 DNA와는 對照的으로 spermine에 의하여 monomoclecular condensation을 일으키지 않고 intermolecular aggregation을 이루며 nucleohistone의 DNase 1과의 相互作用 cooperativity가 spermine에 의하여 增加됨을 推理할 수 있다. Nucleohistine의 histone 部分의 cooperativity에 關한 機能的 役割을 究明하기 위하여 histone 部分을 단실化시킨 DNS-nucleohistone을 製造하여 DNase 1 과의 相互作用을 調査하여 보았는바 negative cooperativity로 나타났다. 이로 부터 nucleohistone의 histone部分은 nucleohistone의 cooperativity에 影響을 미치리라고 推理할 수 있다.

• Bulletin of the Korean Chemical Society
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• 제28권10호
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• pp.1807-1810
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• 2007