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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

Abstract


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.

Keywords


conformational analysis; intermolecular interaction; vibrational spectra

References


Mulin, Yu. A., Yartsev, I. K. Pentaplast, Leningrad: Himiya, 1975, 120 p.

Himiya. Bolshoy entsiklopedicheskiy slovar (by ed. I. L. Knunyants), Moscow: Bolshaya Rossiyskaya entsiklopediya, 1998, p. 469.

Redchuk, A. S., Burya, A. I., Golovyatinskaya, V. V. IR spectra and X-ray analysis of composites based on Pentaplast, fiber-filled terlon. Kompozitnyie materialyi, 2011, vol. 5, no. 2, p. 59-65.

Burkert, U., Ellindzher, N. Molecular mechanics, Moscow: Mir, 1986, 364 p.

Klark, T. Computational chemistry, Moscow: Mir, 1990, 384 p.

Becke, A. D. A new mixing of Hartree-Fock and local density-functional theories. J. Chem. Phys., 1993, vol. 98, no. 2, p. 1372-1377.

Peng, C., Ayala, P. Y., Schlegel, H. B., Frisch, M. J. Using redundant internal coordinates to optimize equilibrium geometries and transition states. J. Comput. Chem., 1996, vol. 17, no. 1, p. 49-56.

Scott, A. P., Radom, L. Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Moller-Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors. J. Phys. Chem., 1996, vol. 100, no. 41, p. 16502-16513.

Shishkina, S. V., Shishkin, O. V., Desenko, S. M., Leszczynski, J. Conjugation and Hyperconjugation in Conformational Analysis of Cyclohexene Derivatives Containing an Exocyclic Double Bond. J. Phys. Chem. A., 2008, vol. 112, no. 30, p. 7080-7089.

Wiberg, K. B. Application of the Pople-Santry-Segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane. Tetrahedron, 1968, vol. 24, no. 3, p. 1083-1096.

Kolandaivel, P., Nirmala, V. Study of proper and improper hydrogen bonding using Bader’s atoms in molecules (AIM) theory and NBO analysis. J. Mol. Struct., 2004, vol. 694, no. 1-3, p. 33-38.

Butyirskaya, E.V. Kompyuternaya himiya: osnovyi teorii i rabota s programmami Gaussian i GaussView, Moscow: Solon-Press, 2011, p. 126-131.




DOI: http://dx.doi.org/10.15421/081317

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