Chromatographic features for binding of AS-naphthols to cellulose fibre and calculated molecular parameters

Binding of AS-naphthols to cellulosic fibres is correlated to calculated mo lecular parameters by a QSPR procedure. Molecular geometry of the studied m olecules was optimised by molecular mechanics and quantum chemical methods were used to calculate dipole moments, frontier orbitals, molecular volumes and areas. These parameters, together with calculated log P values were co rrelated to chromatographic characteristics for binding to microcrystalline cellulose. The results demonstrate the importance of hydrophobic interacti ons in binding AS-naphthols to cellulose.