Dynamics and Orientation of Parathion Dissolved in a Discotic Nematic Lyomesophase

• DOI: 10.1071/ch08209
• Publication Date: 2009-02-08T23:49:38Z
• Authors: Alejandra Vera; Hernán Ahumada; Victor Bahamonde; Rodrigo Montecinos; Ramiro Araya-Matu...; Daniel Muñoz; Boris E. Weiss-López
• Keywords: Parathion

Parathion, an organophosphorous pesticide, presents serious hazards to the environment and health. It inhibits acetylcholinesterase, enzyme incorporated in cell membrane. A study on behaviour of parathion a lipid is interesting from environmental cleaning biological perspectives. 2H NMR quadrupole splittings (ΔνQ) longitudinal relaxation times (T1) parathion-d4, dissolved nematic discotic lyomesophase made tetradecyltrimethylammonium chloride/decanol (10% 1,1-dideuterodecanol)/water (0.1% D2O)/NaCl, have been measured. ΔνQ T1 DHO 1,1-dideuterodecanol were also obtained. For detailed understanding experimental results, 19 ns molecular dynamics (MD) simulation bilayer fragment including three molecules was calculated. Parathion strongly attached aggregate solubilization increases alignment interface components. Calculated densities show that located hydrophobic core, near interface, experiences electrostatic interaction with ammonium headgroups. On average, molecule orients ring plane containing normal.