A new insight into the understanding of poly(N-isopropylacrylamide) the collapsed form of molecules

Alain Estève , Adeline Bail , Georges Landa (1) , Ahmed Dkhissi , Marie Brut , Mehdi Djafari-Rouhani , Jan Sudor , Anne Marie Gué

1 LAAS - Laboratoire d'analyse et d'architecture des systèmes

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.

Domaines: Matière Condensée [cond-mat]

Alain Estève, Adeline Bail, Georges Landa, Ahmed Dkhissi, Marie Brut, et al.. A new insight into the understanding of poly(N-isopropylacrylamide) the collapsed form of molecules. Chemical Physics, 2007, 340 (1-3), pp.12-16. ⟨10.1016/j.chemphys.2007.06.054⟩. ⟨hal-01481821⟩