aLaboratoire d’Analyse et d’Architecture des Systèmes – CNRS, 7 av. du Colonel Roche, 31077 Toulouse, France
bCEA/LETI, 17 Rue des Martyrs, 38054 Grenoble, France
Abstract:
Possible collapsed forms of poly(N-isopropylacrylamide) molecules are reviewed on the basis of first principle calculations. Various configurations and associated conformations are detailed. The calculated optimized structures exhibit different possibilities of creating networks of intra-molecular bonds of the hydrogen type. We show that the most remarkable one is able to form a local, self-saturated and well ordered helix. We also indicate in which direction the synthesis of the molecule should be oriented to improve its global behavior in term of hydrophobic/hydrophilic behavior.