QSPR of interfacial phenomena of 8-sulfonamidoquinolines

In order to realize quantitative elucidation, as well as simulate complex f ormation at the liquid-liquid interface. 8-Sulfonamidoquinolines (C(n)phSAQ ) were calculated by both a semi-empirical molecular orbital method conside ring solvent effect, and molecular dynamics at the water toluene interface. The MD calculations support the fact that interfacial area occupied by a m olecule (ca. 60 A(2)) obtained by the measurement of interfacial equilibriu m of C(n)phSAQ is consistent with projected area of sulfonamidoquinoline mo iety. Furthermore, examination of the quantitative structure property relat ionship (QSPR) between energy difference in interfacial adsorption and inte rfacial adsorption equilibrium constant can obtain good linear correlation.