• 한국염색가공학회지
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• 제24권4호
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• pp.233-238
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• 2012

The opto-functional materials have been developed as a promising research topic toward the end uses for optical materials and applications. The attractive area in this part was the design of sensor molecules for detecting harmful environmental factors. These harmful factors impart undesired effects on wide range of chemical and biological phenomenon. In this context, many researchers have studied luminescence chemosensor materials. These sensor molecules showed optical signals such as color or fluorescence change by detecting harmful environmental factors. In this study, the novel fluorescence chemosensor 1 has been designed and synthesized through reaction of rhodamine 6g hydrazide and 2-hydroxy-1-naphthaldehyde. The chemosensor 1 had been analyzed by UV-Vis and fluorescence spectrophotometer. We found that this chemosensor 1 has 'off-on' and dual type sensing properties toward $Cu^{2+}$ and $Mg^{2+}$.

• Bulletin of the Korean Chemical Society
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• 제35권2호
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• pp.531-538
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• 2014

The quantum mechanical properties of a series of oligo-para-phenylenes (2-11) were characterized using DFT B3LYP/6-311G(d,p) calculations. The global minimum among the various torsional conformers of an oligo-p-phenylene is calculated to be a twist conformation. A less stable planar conformation, in which all the dihedral angles in oligo-p-phenylene are restricted to be planar, has also been calculated. The total electronic energies, normal vibrational modes, Gibbs free energies, and HOMOs and LUMOs of the two different conformations (twisted and planar) of the oligo-p-phenylenes were analyzed. The energy differences between the HOMOs and LUMOs of the substrates are in accord with the maximum absorption peaks of the experimental UV spectra of 2-6. The calculated normal vibrational modes of 2-6 were comparable with their experimental IR spectra.

• 한국염색가공학회지
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• 제6권1호
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• pp.28-32
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• 1994

The synthesis and absorption spectra of squarvlium(SQ) dyes and croconium(CR) dyes were .studied. Absorption spectra of SQ dye in various solvents exhibited a negative solvatochrornism. Thus, it was suggested that the structure of SQ dye may be a highly polar structure. The λ$_{max}$ of CR dyes undergoes a bathochromic shift of about 100nm compared with the corresponding SQ dyes. This shift can be calculated by the Pariser-Parr-Pople molecular orbital method. From the PPP MO calculation results, we found that SQ dye and CR dye have a almost same Highest Occupied Molecular Orbital(HOMO) level(SQ : -8.0eV, CR : -8.09eV). On the other hand, energy levels of Lowest Unoccupied Molecular Orbital(LUMO) of SQ and CR dyes are -4.09eV and -4.13eV respectively. Thus, replacement of five membered ring by four membered ring in SQ dye causes a large bathochromic shift.t.

• 한국응용과학기술학회지
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• 제34권1호
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• pp.101-107
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• 2017

Anthracene has been a motive molecule for the blue-emitting materials in OLED. Since the blue emission needs big band gap between HOMO and LUMO, the blue-emitting materials are rare. In this paper, some anthracene derivatives containing simple aryl groups are synthesized and characterized. Regardless of the substituents the absorption and the emission bands are similar to each other and similar to the derivatives with the bulky silyl groups. The thermal and the CIE tests imply that among the tested 9-(2-naphthyl)-10-phenylanthracene is most promising for the diode. The material for the emission layer has to be investigated, which is simple to be prepared as well as good in the electrical and the thermal properties.

• Bulletin of the Korean Chemical Society
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• 제33권6호
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• pp.1900-1906
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• 2012

Three carbazole chromophores featuring dicyano, cyano, ethyl acetate and dimethyl acetate groups as an acceptor moiety with a ${\pi}$-conjugated spacer and $N$-methyl dibenzo[$b$]pyrole as donor were synthesized by Knovenagel condensation and characterized by IR, $^1HNMR$, $^{13}CNMR$, UV-vis, fluorescence spectroscopy, electrochemistry and theoretical B3LYP/6-$311G^*$ level whilst NLO properties and spectroscopic quantities were calculated. Calculations showed remarkable trend with HOMO located on the donor moiety and LUMO on the acceptors dicyano methylene, cyano, ethyl acetate methylene and dimethyl acetate methylene. In agreement with the calculations, solvatochromic, behavior intramolecular charge transfer band was observed in the visible region.

• 대한화학회지
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• 제56권2호
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• pp.264-273
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• 2012

Five derivatives of phenylthiourea namely: 1-(4-methoxyphenyl)-3-phenylthiourea (1), 1-(4-methylphenyl)-3- phenylthiourea (2), 1-(4-bromophenyl)-3-phenylthiourea (3), 1-(4-chlorophenyl)-3-phenylthiourea (4) and 1-phenylthiourea (5) have been evaluated as new inhibitors for the corrosion of carbon steel in 2 M HCl solution using potentiodynamic polarization and electrochemical impedance spectroscopy (EIS) techniques. Potentiodynamic polarization measurements showed that these derivatives are mixed-type inhibitors. The inhibition efficiency was found to increase with inhibitor concentration and decreases with rise in temperature. The thermodynamic parameters of adsorption and activation were determined and discussed. Nyquist plots showed depressed semicircles with their centre below real axis. The adsorption process of studied derivatives on carbon steel surface obeys Temkin adsorption isotherm. The synergistic effect of these derivatives and some anions is discussed from the viewpoint of adsorption models. The electrochemical results are in good agreement with the calculated quantum chemical HOMO and LUMO energies of the tested molecules.

• 한국염색가공학회지
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• 제24권3호
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• pp.153-157
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• 2012

One of organic dye materials which have been long lasting investigated is rhodamine 6G dye series. This dye has been attracted with considerable interests due to the reason of its promising photochemical properties. In this study, a novel fluorescent dye compound based on rhodamine 6G derivative was synthesized through the reaction of rhodamine 6G hydrazide and indole-3-carboxaldehdyde. Absorption and fluorescent emission spectra of this dye were determined with the properties of solvatofluorochromism. Related electron energy states of the dye compound were also characterized by computational calculations.

• Bulletin of the Korean Chemical Society
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• 제9권3호
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• pp.121-126
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• 1988

The molecular interaction of $Mo_2(OR)_4({\mu}-OR)_2$$ unit has been studied for carbonyl and acetylene ligands by means of extended Huckel calculations. We have extended the extended Hckel calculations to unknown apex bridged $Mo_2(OR)_6({\mu}-X)$ complexes (X = $SO_2$H, and Cl) in order to compare the stability of the complexes. In the $C_2H_2$and H apex bridged complexes, one finds a relatively small HOMO-LUMO gap. However, both complexes are stabilized due to Jahn-Teller distortion. The stability of both complexes is comparable to that of $Mo_2(OR)_6(CO)$ complex. The comparisons and predictions in the stability of known and unknown complexes are the subject of this study.

• Bulletin of the Korean Chemical Society
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• 제15권8호
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• pp.658-662
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• 1994

Ab initio and extended Huckel calculations have been applied to discuss the electronic structure, ring inversion barrier, and geometry of the $Cp_2TiS_3$ compound. The deformation of four membered ring in the planar geometry is originated from a second-order Jahn-Teller distortion due to the small energy gap between HOMO and LUMO on the basis of extended Huckel calculations. The puckered $C_s$ geometry is stabilized by the interaction of the $x^2-y^2$ metal orbital with the hybrid orbital in sulfur. Ab initio calculations have been carried out to explore the ring inversion process for the model $Cl_2TiS_3$ compound. We have optimized $C_s$ and $C_{2v}$ structures of the model compound at the RHF level. The energy barriers for the ring inversion are sensitive to the used basis set. With 4-31$G^*$ for the Cl and S ligands, the barriers are computed to be 8.41 kcal/mol at MP2 and 8.02 kcal/mol at MP4 level.

• Bulletin of the Korean Chemical Society
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• 제31권2호
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• pp.457-460
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• 2010

The geometrical structures and energetics of positively doubly charged fullerene dimer $(C_{60})_2{^{2+}}$ conformers were studied using semiempirical PM3 and MNDO, Hartree-Fock (HF), and Hybrid B3LYP density functional methods. The shape of the HOMO-LUMO for the three conformers was also analyzed. The gauche conformer was the most stable of the three conformers. The anti conformer was more stable than the syn conformer.