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The quantum-chemical modeling of structure and spectral characteristics for molecular complexes in system «penton-terlon»

Andrey V. Tokar, Olga P. Chigvintseva


The structure and spectral properties for molecular complexes, which formed by added monomer form of pentaplast as well as N-phenylbenzamide with some species of intermolecular interaction in system «penton-terlon» have been investigated at ab initio level of theory. It is shown, that the main contribution in total energy of molecules have included by dispersion forces, which realized between Chlorine atom of CH2Cl-group and Hydrogen atoms of benzene rings with amide fragment. The proposed theoretical models are validated in reflection of spectral and energetic characteristics of investigating system. Finally, the results of calculations are in good agreement with that data, which have been obtained for such type modeling previously.


conformational analysis; intermolecular interaction; vibrational spectra


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