• Bulletin of the Korean Chemical Society
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• 제27권12호
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• pp.2051-2054
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• 2006

The molecular structures of the ground and lowest triplet states of 2,3-diazabicyclo[2.2.1]hept-2-ene (DBH), 2,3-diazabicyclo[2.2.2]oct-2-ene (DBO) and their fused ring derivatives are investigated with an ab initio method and the density functional theory. Unlike the singlet DBH and DBO, the azo skeletal structures of the triplet counterparts are turned out to be quite sensitive to the change of the electronic structure of the fused ring. The B3LYP C-N=N-C dihedral angles of the triplet DBH and DBO are estimated to be about 28.0 and $40.4{^{\circ}}$, respectively. The B3LYP singlet-triplet energy gaps for DBH and DBO are predicted to be 58.4 and 48.4 kcal/mol, respectively. The triplet state energy can be lowered drastically by the presence of the remote $\Pi-\Pi$ interaction as in the case of 1bb'.

• Bulletin of the Korean Chemical Society
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• 제28권11호
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• pp.2065-2068
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• 2007

The nanoscale morphologies on a series of new anthraquinone substitutes have been carried out. Among the substitutes, only bis[2-(1-anthraquinonoxy)-ethyl]ether in a mixture of dichloromethane/acetone (1/1) slowly forms uniform nanowires with 80-120 nm diameters. The same compound in a mixture of dichloromethane/tetrahydrofuran (1/1) slowly produces uniform nanobelts with 400-600 nm widths. Thus, both the spacer lengths and the solvent effects of the compounds are important factors for the formation of nanoscale morphologies. The nano patterns seem to be formed by the π-π interactions between the anthraquinone moieties.

• Bulletin of the Korean Chemical Society
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• 제34권2호
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• pp.453-459
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• 2013

In phtosynthetic light harvesting complexes, the electronic transition energies of chlorophylls are influenced by the Coulombic interaction with nearby molecules. Variation of the interactions caused by structural inhomogeneity in biological environment results in a distribution of disordered electronic transition energies of chlorophylls. In order to provide a practical guide to predict qualitative tendency of such distribution, we model four porphyrin derivatives including chlorophyll a molecule interacting with an external positive charge and calculate their transition energies using the time dependent density functional method. It is found that ${\pi}-{\pi}^*$ transition energies of the molecules are generally blue-shifted by the charge because this stabilizes occupied molecular orbitals to a greater extent than unoccupied ones. Furthermore, new transitions in the visible region emerge as a result of the red-shift in energy of an unoccupied Mg orbital and it is suggested that light-induced electron transfer may occur from the tetrapyrrole ring to the central magnesium when the molecules are interacting with a positive charge.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 1997년도 추계학술대회 논문집
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• pp.112-115
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• 1997

In this paper, we investigated the liquid crystal(LC) alignment and generation of pretilt angle by using photo-alignment techniques on two kinds of polyimide(Pl) surface. It was found that the uniform alignment for nematic(N) LC is obtained in a cell with slanted UV light irradiation on PI surface without side-chain. We successfully observed that the pretilt angle of NLC is generated about 3.3 degrees in a cell with an incidence angle of 70 degrees on PI surface without side chain. It is considered that the pretilt angle generation in NLC is attributed to interaction between the LC molecular and the polymer.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 1997년도 추계학술대회 논문집
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• pp.198-201
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• 1997

We investigated the generation of pretilt angle for nematic liquid crystal (NLC) in a cell with slanted non-polarized ultraviolet (UV) light irradiation on mixtured polyimide (PI) surfaces. It was found that the monodomain alignment of NLC is obtained in a cell with an angle of incidence of 75∼85 degrees on PI surface. We consider that the monodomain alignment of NLC is attributed to anisotropic dispersion force effect due to photo-depolymerization of polymer on Pl surfaces. We successfully observed that the pretilt angle of NLC is generated above 5 degree with an angle of incidence of 75∼85 degree. It is considered that the pretilt angle generation in NLC is attributed to interaction between the LC molecules and the Polymer surfaces.

• 한국전기전자재료학회논문지
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• 제17권6호
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• pp.652-660
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• 2004

The cis-hex-3-ene-1,5-diynyl-bridged diiron compound 3, [(η$^{5}$ - $C_{5}$ M $e_{5}$ ) Fe(dppe)］$_2$($\mu$-C≡C-CH=CH-C≡C), have been prepared and characterized by cyclic voltammetry(CV), and electronic spectroscopy (UV-VIS and near-IR, NMR). From the results, compound 3 show two well resolved, single-electron, reversible oxidation waves by CV, and comproportionation constant(Kc) calculated from the CV data for compound 3. The Mixed-valence (MV) radical cation 3$^{+}$ show strong absorptions in the near IR, 1586 nm, and this band is more readily assigned as MV $\pi$-$\pi$ band of delocalized complex (Robin-Day Mixed-valence Class III), and the $H_{ab}$ , effective coupling parameter are most consistent with electronic delocalization.

• Bulletin of the Korean Chemical Society
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• 제15권12호
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• pp.1093-1097
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• 1994

The interaction of oxygen molecule with Ni44(111) model surface to which the molecule approaches is studied by calculating the relevant DOS and COOP with the tight-binding EHT method. It is found that the dissociative adsorption of oxygen takes place as a result of electron transfer from the Ni d${\pi}$ orbital to the antibonding 1${\pi}_g$ orbital of the oxygen molecule. This finding is noteworthy to contrast with the case of Ni(100) surface in which the electron transfer takes place from the Ni d${\delta}$ orbital of the nickel surface.

• Mass Spectrometry Letters
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• 제10권1호
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• pp.32-37
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• 2019

The ${\pi}-{\pi}$ interactions of the peptide-dimer and peptide-trimer complexes were investigated in the (VQIVYK + LYQLEN) and (VQIVYK + NNQQNY) mixing solutions. The results showed that tyrosine (Y) residues were critical in the formation of hetero peptide-dimers and -trimers during the early oligomerization process. We used collision-induced dissociation (CID) along with electrospray ionization mass spectroscopy (ESI-MS) to obtain the structural information of the hetero-dimers and -trimers. We chose three amyloidogenic peptides-VQIVYK, NNQQNY, and LYQLEN-from tau protein, yeast prion-like protein Sup35, and insulin chain A, respectively. Hetero-dimer, -trimer, -tetramer, and -pentamer complexes were observed in the mass spectra. The tandem mass spectrum of the hetero-dimer and hetero-trimer showed two different fragmentation patterns (covalent and non-covalent bond dissociation). Y-Y interaction structures were also proposed for the hetero-dimer and -trimer complexes.

• Journal of Electrochemical Science and Technology
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• 제10권2호
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• pp.177-184
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• 2019

An electrochemical detection method for capsaicin has been developed using ionic liquid (IL) doped graphene-titania-Nafion composite-modified electrode. The combination of IL (1-hexyl-3-methylimidazolium with hexafluorophosphate counter ion) in the composite-modified electrode resulted in a significantly increased electrochemical response for capsaicin compared to that obtained at the corresponding electrode without IL. The increased electrochemical signal could be ascribed to the decreased electron transfer resistance through the composite film and also to the effective accumulation of capsaicin on the electrode surface due to ${\pi}-{\pi}$ interaction of the imidazole groups of IL with the aromatic rings of capsaicin. The present IL composite-modified electrode can detect capsaicin with a concentration range from $3.0{\times}10^{-8}M$ to $1.0{\times}10^{-5}M$ with a detection limit of $3.17{\times}10^{-9}M$ (S/N = 3). The present sensor showed good reproducibility (RSD = 3.2%).

• Bulletin of the Korean Chemical Society
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• 제25권2호
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• pp.298-300
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• 2004

An alternative molecular porphyrin-phthalocyanine aggregate was prepared and characterized with UV-visible and X-ray absorption spectroscopies. UV-visible experiments evidence 1-dimensional porphyrin-phthalo-cyanine array formed by mixing $SnTPPCl_2 ({\lambda}_{max}=429,\;{\varepsilon}=2.4{\times10^ 5 /M{\cdot}cm)\;and\;NiPc(OBu)_8({\lambda}_{max}=744 nm,\;{\varepsilon}= 2.0{\times}10^ 5 /M{\cdot}cm)$ in solution. In the UV-visible spectrum of the porphyrin-phthalocyanine array, $(SnPNiPc)_n$, a new Q-band appeared at 844 nm with decrease of the Q-band peak of $NiPc(OBu)_8$ at 744 nm. The red-shift of Q-band evidences an alternative porphyrin-phthalocyanine array formed in solution through metal-halide interaction rather than ${\pi}-{\pi}$ facial interaction, in which nickel of $NiPc(OBu)_8$ coordinates with chloride of $SnTPPCl_2$ through self assembly. Ni K-edge XANES (X-ray absorption near edge structure) spectra also support the axial ligation of nickel to chloride. The square planar structure of $NiPc(OBu)_8$ turns to an octahedral structure in (SnPNiPcSnP) by axial ligation. A higher energy-shift (0.2 eV) of the preedge peak of (SnPNiPcSnP) indicaties partial oxidation of nickel by charge transfer from NiPc$(OBu)_8$ to SnTPPCl$_2$.