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

作者：Esteve Alain; Bail Adeline; Landa Georges; Dkhissi Ahmed^*; Brut Marie; Rouhani Mehdi Djafari; Sudor Jan; Gue Anne Marie

来源：Chemical Physics, 2007, 340(1-3): 12-16.

DOI：10.1016/j.chemphys.2007.06.054

• P-NIPAM
• hydrophobic/hydrophilic
• intra-molecular hydrogen bonds
• first principle

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.

• 出版日期2007-11-9
• 单位中国地震局