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Simulations in conjunction with Raman scattering were performed to determine the conformational distortion of the α′ form of poly(lactic acid) (PLA). Based on packing constraints of an overall helical structure, the chain conformation can only be approximated by slight deviations from a tg’t chain conformation. Models were generated with different types of random departures from the expected dihedral...
The molecular mechanics (MM) method with COMPASS force field was used to study the H-bonds in polyurethane with carboxyl (PUc), which has multiple donors and acceptors. 2-Methyl-3-{[(methylamino)carbonyl]oxy}propanoic acid was used as the model molecule. It was found that the model PUc possesses four conformers with lowest energy. Considering six possible H-bond types such as OH⋯OC(OH) (Type I), OH⋯OH(CO)...
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