NMR SPECTRAL PARAMETERS OF THE SYSTEMS BASED ON AROMATIC POLYAMIDES: THE QUANTUM-CHEMICAL INTERPRETATION FOR THE SOLVATION EFFECTS OF MEDIUM
DOI:
https://doi.org/10.15421/jchemtech.v30i3.262860Keywords:
ab initio calculations, NMR-spectrum, solvation energy, polarizable continuum method, Onsager solvation modelAbstract
Using the ab initio methods of quantum chemistry a detailed theoretical investigation for the basic parameters of proton magnetic resonance spectra has been carried out using the example of N-phenylbenzamide, which plays the role of a prototype for a monomeric chain of aromatic polyamides, in particular phenylon. Within the scope of this work, some features for the solvation effects of medium, which occur under the action of averaged influence of dimethylacetamide and dimethyl sulfoxide molecules, are considered without details of the structure for the first solvation shell of dimerized form of model compound. The obtained results are closely to the high affinity of the selected structural fragments of macromolecules in relation to the solvation effects of medium only in the case of using the polarizable continuum method. At the same time, the solvation energy is at least 52.5 kJ/mol, while the Onsager model shows a much smaller stabilizing effect, which does not exceed 4.5 kJ/mol. The results of calculations for the spectral characteristics of model system in vacuo as well as taking into account the effects of medium one, within the chosen level of theory are in good agreement with the data of this type obtained earlier and may be of fundamental importance from the point of view of the preliminary assessment for the affinity of individual sections of macromolecules in relation to the solvation effect of dipolar aprotic solvents.
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