The Hydrogen bonding effects in structural analysis of phenilon C-2: the quantum-chemical interpretation

Andrey V. Tokar, Olga P. Chigvintseva


Using ab initio methods of quantum chemistry the structure and spectral properties for molecular complexes, which were formed by monomer of phenilon С-2 chain, including some intra- and intermolecular hydrogen bonding effects as well as electrostatic interactions with evaluation of their contributions in total stabilization energy, have been investigated at natural bond orbitals theory. It is shown, that the overlapping of n1,2(O)→ σ*(NН) type with energies 15.4 and 9.5 kJ/mol, which correspond to the strong hydrogen bonding between amide groups, is a main direction for co-operating of some area for structural fragments of macromolecules. The proposed theoretical models are validated in reflection of spectral and energetic parameters for investigating system.


ab initio calculation, atomic charge, stabilization energy E(2), basis sets superposition error, scale factor, vibrational spectrum, hydrogen bond


Tokar, A. V. (2016). [Thesaurus in Polymer Chemistry]. Dnipro, Ukraine: DDAEU-DNU (in Ukrainian).

Burya, A. I., Kuznetsova, O. Yu., Tikhonov, I. V., Pelina, T. A. (2011). [Investigation of thermal resistance carbon plastics based on phenilon reinforced with Rusar-S fibre]. Kompozitnyie materialyi, 5(2), 53–58 (in Ukrainian).

Tokar, A. V., Chigvintseva, O. P. (2015). The quantum-chemical investigation of structure and spectral characteristics for molecular complexes in systems «polyarylate-terlon» and «penton-terlon»: a comparative analysis. Bull. Dnipropetr. Univ. Ser. Chem., 23(1), 16–20 (in Russian). doi: 10.15421/081503 CrossRef

Weinhold, F., Landis, C. R. (2012). Discovering Chemistry With Natural Bond Orbitals. New Jersey, USA: John Wiley & Sons.

Weinhold, F. (2012). Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives. J. Comput. Chem., 33(30), 2363–2379. doi: 10.1002/jcc.23060 CrossRef

Sordo, J. A. (2001). On the use of the Boys-Bernardi function counterpoise procedure to correct barrier heights for basis set superposition error. J. Mol. Struct., 537(1–3), 245–251. doi: 10.1016/S0166-1280(00)00681-3 CrossRef

Kolandaivel, P., Nirmala, V. (2004). Study of proper and improper hydrogen bonding using Bader’s atoms in molecules (AIM) theory and NBO analysis. J. Mol. Struct., 694(1–3), 33–38. doi: 10.1016/j.molstruc.2004.01.030 CrossRef

Merrick, J. P., Moran, D., Radom, L. (2007). An Evaluation of Harmonic Vibrational Frequency Scale Factors. J. Phys. Chem. A., 111(45), 11683–11700. doi: 10.1021/jp073974n CrossRef

Vorsina, I. A., Grigoreva, T. F., Vosmerikov, S. V., Lyakhov, N. Z. (2015). Mechanocomposites on the basis of polyamide. Nauka i Studia, 5(136), 20–25.

Butyirskaya, E. V. (2011). [Computational chemistry: bases of theory and work with the programs of Gaussian and GaussView]. Moscow, Russian Federation: Solon-Press (in Russian).



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