QSPR of Interfacial Phenomena of 8-Sulfonamidoquinolines.

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  • ８‐スルホンアミドキノリン系抽出剤の液液界面吸着現象に関する定量的構造物性相関
  • 8 スルホンアミドキノリンケイ チュウシュツザイ ノ エキエキ カイメン キュウチャク ゲンショウ ニ カンスル テイリョウテキ コウゾウ ブッセイ ソウカン

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Abstract

In order to realize quantitative elucidation, as well as simulate complex formation at the liquidliquid interface, 8-Sulfonamidoquinolines (CnphSAQ) were calculated by both a semi-empirical molecular orbital method considering solvent effect, and molecular dynamics at the water-toluene interface. The MD calculations support the fact that interfacial area occupied by a molecule (ca. 60AA2) obtained by the measurement of interfacial equilibrium of CnphSAQ is consistent with projected area of sulfonamidoquinoline moiety. Furthermore, examination of the quantitative structure property relationship (QSPR) between energy difference in interfacial adsorption and interfacial adsorption equilibrium constant can obtain good linear correlation.

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