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000201731 1001_ $$0P:(DE-HGF)0$$aTsapatsaris, Nikolaos$$b0$$eCorresponding Author
000201731 245__ $$aPolymorphism of Paracetamol: A New Understanding of Molecular Flexibility through Local Methyl Dynamics
000201731 260__ $$aWashington, DC$$bAmerican Chemical Society$$c2014
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000201731 520__ $$aThis study focuses on the interplay of molecular flexibility and hydrogen bonding manifested in the monoclinic (form I) and orthorhombic (form II) polymorphs of paracetamol. By means of incoherent inelastic neutron scattering and density functional theory calculations, the relaxation processes related to the methyl side-group reorientation were analyzed in detail. Our computational study demonstrates the importance of considering quantum effects to explain how methyl reorientations and subtle conformational changes of the molecule are intertwined. Indeed, by analyzing the quasi elastic signal of the neutron data, we were able to show a unique and complex motional flexibility in form II, reflected by a coupling between the methyl and the phenyl reorientation. This is associated with a higher energy barrier of the methyl rotation and a lower Gibbs free energy when compared to form I. We put forward the idea that correlating solubility and molecular flexibility, through the relation between pKa and methyl rotation activation energy, might bring new insights to understanding and predicting drug bioavailability.
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000201731 7001_ $$0P:(DE-HGF)0$$aKolesov, Boris A.$$b1
000201731 7001_ $$0P:(DE-Juel1)143799$$aFischer, Jennifer$$b2
000201731 7001_ $$0P:(DE-HGF)0$$aBoldyreva, Elena V.$$b3
000201731 7001_ $$0P:(DE-HGF)0$$aDaemen, Luke$$b4
000201731 7001_ $$0P:(DE-HGF)0$$aEckert, Juergen$$b5
000201731 7001_ $$0P:(DE-HGF)0$$aBordallo, Heloisa N.$$b6
000201731 773__ $$0PERI:(DE-600)2132489-X$$a10.1021/mp400707m$$gVol. 11, no. 3, p. 1032 - 1041$$n3$$p1032 - 1041$$tMolecular pharmaceutics$$v11$$x1543-8392$$y2014
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