Molecular Approach To Understand the Tacticity Effects on the Hydrophilicity of Poly(N-isopropylacrylamide): Solubility of Dimer Model Compounds in Water

Molecular Approach To Understand the Tacticity Effects on the Hydrophilicity of Poly(N-isopropylacrylamide): Solubility of Dimer Model Compounds in Water

Although it has been suggested that the tacticity affects the hydrophilicity of poly(N-isopropylacrylamide) (PNiPA), little is known about the physical background of this phenomenon. In this study, we investigated the solubility of the dimer model compounds (DNiPA). The partition coefficient of DNiP...

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Veröffentlicht in:The journal of physical chemistry. B 2010-10, Vol.114 (42), p.13312-13318
Hauptverfasser: Katsumoto, Yukiteru, Kubosaki, Noriyuki, Miyata, Tatsuhiko
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B: Macromolecules, Soft Matter
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container_end_page 13318
container_issue 42
container_start_page 13312
container_title The journal of physical chemistry. B
container_volume 114
creator Katsumoto, Yukiteru
Kubosaki, Noriyuki
Miyata, Tatsuhiko
description Although it has been suggested that the tacticity affects the hydrophilicity of poly(N-isopropylacrylamide) (PNiPA), little is known about the physical background of this phenomenon. In this study, we investigated the solubility of the dimer model compounds (DNiPA). The partition coefficient of DNiPA in the two phases of a water/chloroform mixture has indicated that DNiPA with the racemo configuration (r-DNiPA) is more soluble in water than DNiPA with the meso configuration (m-DNiPA). The difference of the hydration free energy between m- and r-DNiPA is estimated to be 1.2 kJ mol−1. The molecular mechanics (MM) calculations with the GB/SA model have revealed that r-DNiPA in water is more stable by ca. 1 kJ mol−1 than m-DNiPA, which is in excellent agreement with the experimental result. The MM calculations have also indicated that the intramolecular interaction of m-DNiPA is stronger than that of r-DNiPA, while r-DNiPA is advantageous in terms of the hydration free energy and conformational entropy.
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title Molecular Approach To Understand the Tacticity Effects on the Hydrophilicity of Poly(N-isopropylacrylamide): Solubility of Dimer Model Compounds in Water
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