The quantum-chemical modelling of structure and spectral characteristics for molecular complexes in pentaplast-terlon system

Аndrey Tokar1, Elena Synchuk1, Olga Chigvintseva1
1 Dnipropetrovsk State University of Agriculture and Economics 25, S. Efremova St., 49600 Dnipro, Ukraine
PDF icon full_text.pdf125.44 KB
Using ab initio methods of quantum chemistry, structure and spectral properties of the molecular complexes which were formed by monomer of pentaplast chain and N-phenylbenzamide, that recreate features of intermolecular interaction in the penton-terlon system were researched. Offered theoretical models reflect proper spectral and energetic characteristics of investigated system.

[1] Poly-3,3-bis-(khlormetil)oksetan [in:] I. Knunyants (Ed.), Khimiya. Bolshoy Entsiklopedicheskiy Slovar. Bolshaya Rossiyskaya Entsiklopediya, Moskva 1998, 469.

[2] Matyjaszewski K.: Cationic Polymerizations: Mechanisms, Synthesis, and Applications. Marcel Dekker, Inc., New York 1996.

[3] Nuyken O., Ruile M.: Photochemically Induced Cationic Photopolymerization of Vinyl Ethers and Oxetanes [in:] J. Puskas (Ed.), Ionic Polymerizations and Related Processes. Springer Science + Business Media Dordrecht 1999, 132-133.

[4] Redchuk A., Burya A., Golovyatinskaya V.: Kompozitnyie Materialyi, 2011, 5, 59.

[5] Frisch M., Trucks G., Schlegel H. et al.: Gaussian 03, Revision E.01. Gaussian Inc., Wallingford CT 2004.

[6] Becke A.: J. Chem. Phys., 1993, 98, 1372.

[7] Smith A.: Applied Infrared Spectroscopy: Fundamentals, Techniques, and Analytical Problem-Solving. Wiley, New York 1979.

[8] Peng C., Ayala P., Schlegel H. et al.: J. Comput. Chem., 1996, 17, 49.<49::AID-JCC5>3.0.CO;2-0<49::AID-JCC5>3.0.CO;2-0

[9] Scott A., Radom L.: J. Phys. Chem., 1996, 100, 16502.

[10] Shishkina S., Shishkin O., Desenko S. et al.: J. Phys. Chem. A., 2008, 112, 7080.

[11] Weinhold F.: J. Comput. Chem., 2012, 33, 2363.

[12] Simon S., Duran M., Dannenberg J.: J. Chem. Phys., 1996, 105, 11024.

[13] Sordo J.: J. Mol. Struct., 2001, 537, 245.

[14] Kolandaivel P., Nirmala V.: J. Mol. Struct., 2004, 694, 33.

[15] Tognetti V., Joubert L.: Phys. Chem. Chem. Phys., 2014, 16, 14539.

[16] Tokar A., Chigvintseva O.: Visn. Dnipropetr. Univ.: Khim. – Bull. Dnipropetr. Univ.: Chem., 2013, 21, 44.

[17] Tokar A., Chigvintseva O.: Visn. Dnipropetr. Univ.: Khim. – Bull. Dnipropetr. Univ.: Chem., 2015, 23, 16.

[18] Butyirskaya E.: Kompyuternaya Khimiya: Osnovy Teorii i Rabota s Programmami Gaussian i GaussView. SOLON-PRESS, Moskva 2011.