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| - Structural Versatility of Oxalamide-Based Compounds: AComputational Study on the Isomerization of the OxalamideGroup and the Structural Preferences of the Polyoxalamides
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| - The conformational properties of the oxalamide group and crystal structure of several polyoxalamides have been investigated by computational methods. First, a detailed quantum mechanicalstudy of the conformational preferences of N,N‘-dimethyloxalamide is reported. Results, which wereobtained at the MP2/6-31G(d) level, provide not only the minimum energy conformations but alsoa description of the energetics and structural changes associated to the isomerization process ofthe oxalamide group. These quantum mechanical results together with those obtained fromadditional calculations have been used to develop a set of force-field parameters for the oxalamidegroup. Molecular mechanics calculations have been performed to test the parameters and to providenew information in terms of energy contributions about the isomerization of the oxalamide group.On the other hand, the new set of parameters has been used to investigate the structural preferencesof polyoxalamides (-[NH-CO-CO-NH-(CH2)n]-) by PCSP calculations. Results indicated that polyoxalamides with an even number of methylene groups adopt a structure with one hydrogen bondingdirection, whereas polymers with an odd number of methylene groups prefer a structure with twohydrogen bonding directions. The latter crystal structure is completely different from that observedin conventional polyamides and has been investigated in detail through Monte Carlo simulations.
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