• Title/Summary/Keyword: $DMol^3$ calculation

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Benzothiazole-Based Semisquaraine as Colorimetric Chemosensor for $Hg^{2+}$

  • Heo, Eun-Yeong;Go, Yeong-Il;Bae, Jin-Seok;Kim, Seong-Hun
    • Proceedings of the Korean Society of Dyers and Finishers Conference
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    • 2008.10a
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    • pp.83-84
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    • 2008
  • A highly selective colorimetric chemosensor for $Hg^{2+}$ based on the semisquaraine(BSQ) containing benzothiazole moiety was investigated. BSQ showed color change only with $Hg^{2+}$ but it showed no significant changes upon addition of other metal ions such as $Ca^{2+},\;Pb^{2+},\;Al^{3+},\;Ce^{2+},\;Ba^{2+},\;Ni^{2+},\;Cd^{2+},\;Zn^{2+},\;and\;Mg^{2+}$. $Hg^{2+}$ ions coordinated to the BSQ forming 1:1 complex. The experimental data and conclusions are rationalized by $DMol^3$ calculation results.

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Synthesis and Properties of New Phthaloperinone Dyes (신규 Phthaloperinone 색소의 합성과 특성에 대한 연구)

  • Jun, Kun;Gwon, Seon Yeong;Kim, Sung Hoon
    • Textile Coloration and Finishing
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    • v.27 no.4
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    • pp.275-280
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    • 2015
  • New series of phthaloperinone dyes were synthesized by the condensation reaction between tetrachloro-phthalic anhydride, 2,3-naphthalene dicarboxylic anhydride and o-phenylenediamine, 1,8-diaminonaphthalene, 1,2-diaminoanthraquinone. These dyes absorb at around 370-490nm. It was found that introduction of naphthalene and anthraquinone moiety on the perinone system produces a large bathochromic shift of 100nm. The synthesized dye 7 containing anthraquinone moiety in perinone chromophoric system exhibited superior heat stability and bright color as yellow chromophore. New dye 7 have been investigated in terms of interacting with volatile organic compound(VOC) $EtNH_2$. The sensing behaviour of the dye 7 toward $EtNH_2$ was studied by UV-vis absorption spectroscopy. Sensing mechanism of dye 7 to $EtNH_2$ was supported by theoretical calculations based on DFT method.