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The quantum-chemical investigation of structure and spectral characteristics for molecular complexes in systems «polyarylate-terlon» and «penton-terlon»: a comparative analysis

Andrey V. Tokar, Olga P. Chigvintseva

Abstract


The structural and energetic parameters for molecular complexes of phenylbenzoate with N-phenylbenzamide are reflected in some features of intermolecular interaction in system «polyarylate-terlon» at DFT-B3LYP/6-311++G(d,p) level of theory. In this case the total stabilization energy effects have been achieved mainly by formation of some typical hydrogen bonds, which are realized between oxygen atom of carbonyl group and hydrogen atoms of benzene rings with some closed of amide fragment. By comparative analysis of calculation results with that data, which have been obtained for relative system «penton-terlon», a great advantage of electrostatic interaction forces in total stabilization effects have also been proved for molecular complexes. The proposed theoretical models are validated in reflection of spectral and energetic characteristics for investigating systems.

Keywords


ab initio calculations; intermolecular interaction; hydrogen bond; stabilization energy; basis set superposition error; vibrational spectra

References


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systems «penton-terlon» and «polyarylate-terlon»: a comparative analysis / A. V. Tokar, O. P. Chigvintseva // 10th Saint-Petersburg Young Scientists Conference.




DOI: https://doi.org/10.15421/081503

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