• 한국염색가공학회지
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• 제27권4호
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• pp.270-274
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• 2015

Molecules always show broad absorption band envelopes, and this results from the vibrational properties of bonds. The width of an absorption band can have an important influence on the color of a dye. A narrow band imparts a bright, spectrally pure color to the dye, whereas a broad band can give the same hue, but with a much duller appearance. Typically, half-band widths of cyanine dyes are about 25nm compared to value of over 50nm for typical merocyanine dyes. Thus, cyanine dyes are exceptionally bright. The factors influencing the width of an absorption band can be understood with reference to the Morse curves. The width of the absorption band depends on how closely the bond order of the molecules in the first excited state resembles that in the ground state. We have quantitatively evaluated the "molecular structure-absorption band shape" relationship of dye molecules by means of Pariser-Parr-Pople Molecular Orbital Method(PPP-MO).

• 한국염색가공학회지
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• 제28권2호
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• pp.57-62
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• 2016

We have synthesized five novel phthaloperinone dyes via a condensation reaction to be applied as yellow colorants for liquid crystal display(LCD) color filters. The reaction between 1,8-naphthalic anhydride(1a), 4-chloro-1,8-naphthalic anhydride(1b), 4-bromo-1,8-naphthalic anhydride(1c), 3-nitro-1,8-naphthalic anhydride(1d), 4-nitro-1,8-naphthalic anhydride(1e) and 1,2-diaminoanthraquinone(2) proceeded readily giving a product in 72-88% yields. The synthesized dyes were characterized by UV-Vis, mass spectrometry and elemental analysis. The spectral properties and thermal stability of the dyes were examined. The dyes absorb at around 400-450nm. All five dyes showed satisfactory thermal stability: the dyes retain 99-100% of its original weight at $300^{\circ}C$, 98-100% at $350^{\circ}C$, 92-98% at $400^{\circ}C$, and 84-92% at $450^{\circ}C$. We have quantitatively evaluated the reaction mechanism and reactivity of dye molecules by means of Pariser-Parr-Pople Molecular Orbital Method(PPP-MO).

• 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.

• 대한화학회지
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• 제40권12호
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• pp.741-747
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• 1996

기능성색소로 응용되는 몇몇 squarylium 및 croconium계 색소를 합성한 후 이들이 특성에 관해 조사했다. Squarylium 색소의 경우 5위치에 니트로기의 도입에 의하여 대폭 심색이동이 관찰되었으며 IR 및 solvatochromism 특성으로부터 중심 4고리의 1, 3 위치에 indoline환이 결합된 형태이며 기저상태가 극성인 구조를 취하고 있음을 알 수 있었다. 또한 다단계반응에 의해 비대칭 squaryliunm계 색소를 합성하였다. 중심에 5고리를 가지는 croconium계 색소를 합성하였으며 이들은 770-780nm에 ${\lambda}_{max}$을 나타냈다. 이들 색소의 구조와 흡수스펙트럼의 관계를 PPP-MO를 상용하여 해석한 결과 실측치와 좋은 상관관계를 나타냈다.