https://oldena.lpnu.ua/handle/ntb/42114| Title: | The quantum-chemical modelling of structure and spectral characteristics for molecular complexes in pentaplast-terlon system |
| Other Titles: | Квантово-хімічне моделювання структури та спектральних характеристик молекулярних комплексів у системі пентапласт-терлон |
| Authors: | Tokar, Andrey Synchuk, Elena Chigvintseva, Olga |
| Affiliation: | Dnipropetrovsk State University of Agriculture and Economics |
| Bibliographic description (Ukraine): | Tokar A. The quantum-chemical modelling of structure and spectral characteristics for molecular complexes in pentaplast-terlon system / Andrey Tokar, Elena Synchuk, Olga Chigvintseva // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2017. — Vol 11. — No 4. — P. 405–409. |
| Bibliographic description (International): | Tokar A. The quantum-chemical modelling of structure and spectral characteristics for molecular complexes in pentaplast-terlon system / Andrey Tokar, Elena Synchuk, Olga Chigvintseva // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2017. — Vol 11. — No 4. — P. 405–409. |
| Is part of: | Chemistry & Chemical Technology, 4 (11), 2017 |
| Issue: | 4 |
| Volume: | 11 |
| Issue Date: | 20-Jan-2017 |
| Publisher: | Lviv Politechnic Publishing House |
| Place of the edition/event: | Lviv |
| Keywords: | ab initio розрахунок конформаційний аналіз міжмолекулярна взаємодія енергія стабілізації похибка суперпозиції базисних наборів коливальний спектр ab initio calculation conformational analysis intermolecular interaction stabilization energy base sets of superposition error vibrational spectrum |
| Number of pages: | 5 |
| Page range: | 405-409 |
| Start page: | 405 |
| End page: | 409 |
| Abstract: | З використанням ab initio методів кван-
тової хімії досліджено структуру та спектральні влас-
тивості молекулярних комплексів, утворених мономерною
ланкою пентапласту та N-феніл-бензамідом, що відтворюють
особливості міжмолекулярної взаємодії у системі пентон-
терлон. Запропоновані теоретичні моделі адекватно відобра-
жають спектральні та енергетичні характеристики дослід-
жуваної системи. 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. |
| URI: | https://ena.lpnu.ua/handle/ntb/42114 |
| Copyright owner: | © Національний університет „Львівська політехніка“, 2017 © Tokar A., Synchuk E., Chigvintseva O., 2017 |
| URL for reference material: | https://doi.org/10.1007/978-94-011-4627-2_8 https://doi.org/10.1063/1.464304 https://doi.org/10.1002/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0 https://doi.org/10.1021/jp960976r https://doi.org/10.1021/jp802279x https://doi.org/10.1002/jcc.23060 https://doi.org/10.1063/1.472902 https://doi.org/10.1016/S0166-1280(00)00681-3 https://doi.org/10.1016/j.molstruc.2004.01.030 https://doi.org/10.1039/c3cp55526g https://doi.org/10.15421/081503 https://doi.org/10.15421/081512 |
| References (Ukraine): | [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., RuileM.: Photochemically Induced Cationic Photopolymerization of Vinyl Ethers and Oxetanes [in:] J. Puskas (Ed.), Ionic Polymerizations and Related Processes. Springer Science + BusinessMedia Dordrecht 1999, 132-133.https://doi.org/10.1007/978-94-011-4627-2_8 [4] Redchuk A., Burya A., Golovyatinskaya V.: Kompozitnyie Materialyi, 2011, 5, 59. [5] FrischM., 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.https://doi.org/10.1063/1.464304 [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. https://doi.org/10.1002/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0 [9] Scott A., Radom L.: J. Phys. Chem., 1996, 100, 16502.https://doi.org/10.1021/jp960976r [10] Shishkina S., Shishkin O., Desenko S. et al.: J. Phys. Chem. A.,2008, 112, 7080. https://doi.org/10.1021/jp802279x [11]Weinhold F.: J. Comput. Chem., 2012, 33, 2363.https://doi.org/10.1002/jcc.23060 [12] Simon S., DuranM., Dannenberg J.: J. Chem. Phys., 1996, 105,11024. https://doi.org/10.1063/1.472902 [13] Sordo J.: J. Mol. Struct., 2001, 537, 245.https://doi.org/10.1016/S0166-1280(00)00681-3 [14] Kolandaivel P., Nirmala V.: J. Mol. Struct., 2004, 694, 33.https://doi.org/10.1016/j.molstruc.2004.01.030 [15] Tognetti V., Joubert L.: Phys. Chem. Chem. Phys., 2014, 16,14539. https://doi.org/10.1039/c3cp55526g [16] Tokar A., Chigvintseva O.: Visn. Dnipropetr. Univ.: Khim. – Bull. Dnipropetr. Univ.: Chem., 2013, 21, 44.https://doi.org/10.15421/081503 [17] Tokar A., Chigvintseva O.: Visn. Dnipropetr. Univ.: Khim. – Bull. Dnipropetr. Univ.: Chem., 2015, 23, 16.https://doi.org/10.15421/081512 [18] Butyirskaya E.: Kompyuternaya Khimiya: Osnovy Teorii i Rabota s Programmami Gaussian i GaussView. SOLON-PRESS, Moskva 2011. |
| References (International): | [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., RuileM., Photochemically Induced Cationic Photopolymerization of Vinyl Ethers and Oxetanes [in:] J. Puskas (Ed.), Ionic Polymerizations and Related Processes. Springer Science + BusinessMedia Dordrecht 1999, 132-133.https://doi.org/10.1007/978-94-011-4627-2_8 [4] Redchuk A., Burya A., Golovyatinskaya V., Kompozitnyie Materialyi, 2011, 5, 59. [5] FrischM., 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.https://doi.org/10.1063/1.464304 [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. https://doi.org/10.1002/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0 [9] Scott A., Radom L., J. Phys. Chem., 1996, 100, 16502.https://doi.org/10.1021/jp960976r [10] Shishkina S., Shishkin O., Desenko S. et al., J. Phys. Chem. A.,2008, 112, 7080. https://doi.org/10.1021/jp802279x [11]Weinhold F., J. Comput. Chem., 2012, 33, 2363.https://doi.org/10.1002/jcc.23060 [12] Simon S., DuranM., Dannenberg J., J. Chem. Phys., 1996, 105,11024. https://doi.org/10.1063/1.472902 [13] Sordo J., J. Mol. Struct., 2001, 537, 245.https://doi.org/10.1016/S0166-1280(00)00681-3 [14] Kolandaivel P., Nirmala V., J. Mol. Struct., 2004, 694, 33.https://doi.org/10.1016/j.molstruc.2004.01.030 [15] Tognetti V., Joubert L., Phys. Chem. Chem. Phys., 2014, 16,14539. https://doi.org/10.1039/P.3cp55526g [16] Tokar A., Chigvintseva O., Visn. Dnipropetr. Univ., Khim, Bull. Dnipropetr. Univ., Chem., 2013, 21, 44.https://doi.org/10.15421/081503 [17] Tokar A., Chigvintseva O., Visn. Dnipropetr. Univ., Khim, Bull. Dnipropetr. Univ., Chem., 2015, 23, 16.https://doi.org/10.15421/081512 [18] Butyirskaya E., Kompyuternaya Khimiya: Osnovy Teorii i Rabota s Programmami Gaussian i GaussView. SOLON-PRESS, Moskva 2011. |
| Content type: | Article |
| Appears in Collections: | Chemistry & Chemical Technology. – 2017. – Vol. 11, No. 4 |
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| 2017v11n4_Tokar_A-The_quantum_chemical_modelling_405-409.pdf | 252.71 kB | Adobe PDF | View/Open | |
| 2017v11n4_Tokar_A-The_quantum_chemical_modelling_405-409__COVER.png | 473.59 kB | image/png | View/Open |
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