TY - JOUR A1 - Meister, A. A1 - Förster, G. A1 - Thünemann, Andreas A1 - Kurth, D. T1 - Nanoscopic Structure of a Metallo-supramolecular Polyelectrolyte - Amphiphile Complex, Elucidated by X-ray Scattering and Molecular Modeling JF - ChemPhysChem : a European journal of chemical physics and physical chemistry N2 - A combination of molecular modeling and X-ray scattering was used to elucidate the structure of the metallosupramolecular polyelectrolyte-amphiphile complex (PAC) self-assembled from FeII, 1,4-bis(2,2:6,2-terpyridin-4-yl)benzene, and dihexadecyl phosphate (DHP). An approximate structure of the semi-ordered material was derived from the analysis of the X-ray scattering data. The experimental data provided sufficient input for obtaining a useful starting configuration for molecular modeling. Various models of the supramolecular architecture are presented and discussed in terms of their total energies and scattering patterns. In an iterative approach each level of the structural hierarchy was refined until satisfactory agreement of calculated and experimental scattering patterns was reached. The remarkable sensitivity of the simulated scattering curves to even the smallest structural changes at all length scales restricts the arbitrariness of modeling. The final model of PAC consists of flat lamellae of alternating strata of interdigitated DHP monolayers and nematically ordered polyelectrolyte chains. PY - 2003 DO - https://doi.org/10.1002/cphc.200300702 SN - 1439-4235 SN - 1439-7641 VL - 4 SP - 1095 EP - 1100 PB - Wiley-VCH Verl. CY - Weinheim AN - OPUS4-2692 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -