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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)...
The molecular mechanics (MM) method with COMPASS force field was used to study the H-bonds in the polyether based polyurethane model molecules. Availability of the calculation was firstly verified in comparison of some H-bonded model molecules, which were studied by using ab initio calculation, and those calculated by MM. Based on a urethane model molecule 1,3-dimethylcarbamate, which can be donor...
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