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

Simple item page
dc.citation.epage409
dc.citation.issue4
dc.citation.spage405
dc.citation.volume11
dc.contributor.affiliationDnipropetrovsk State University of Agriculture and Economics
dc.contributor.authorTokar, Andrey
dc.contributor.authorSynchuk, Elena
dc.contributor.authorChigvintseva, Olga
dc.coverage.placenameLviv
dc.date.accessioned2018-06-22T13:26:15Z
dc.date.available2018-06-22T13:26:15Z
dc.date.created2017-01-20
dc.date.issued2017-01-20
dc.description.abstractЗ 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.
dc.description.abstractUsing 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.
dc.format.extent405-409
dc.format.pages5
dc.identifier.citationTokar 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.
dc.identifier.citationenTokar 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.
dc.identifier.urihttps://ena.lpnu.ua/handle/ntb/42114
dc.language.isoen
dc.publisherLviv Politechnic Publishing House
dc.relation.ispartofChemistry & Chemical Technology, 4 (11), 2017
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dc.relation.referencesen[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
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dc.relation.referencesen[5] FrischM., Trucks G., Schlegel H. et al., Gaussian 03, Revision E.01. Gaussian Inc., Wallingford CT 2004.
dc.relation.referencesen[6] Becke A., J. Chem. Phys., 1993, 98, 1372.https://doi.org/10.1063/1.464304
dc.relation.referencesen[7] Smith A., Applied Infrared Spectroscopy: Fundamentals, Techniques, and Analytical Problem-Solving. Wiley, New York 1979.
dc.relation.referencesen[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
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dc.relation.referencesen[12] Simon S., DuranM., Dannenberg J., J. Chem. Phys., 1996, 105,11024. https://doi.org/10.1063/1.472902
dc.relation.referencesen[13] Sordo J., J. Mol. Struct., 2001, 537, 245.https://doi.org/10.1016/S0166-1280(00)00681-3
dc.relation.referencesen[14] Kolandaivel P., Nirmala V., J. Mol. Struct., 2004, 694, 33.https://doi.org/10.1016/j.molstruc.2004.01.030
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dc.relation.referencesen[16] Tokar A., Chigvintseva O., Visn. Dnipropetr. Univ., Khim, Bull. Dnipropetr. Univ., Chem., 2013, 21, 44.https://doi.org/10.15421/081503
dc.relation.referencesen[17] Tokar A., Chigvintseva O., Visn. Dnipropetr. Univ., Khim, Bull. Dnipropetr. Univ., Chem., 2015, 23, 16.https://doi.org/10.15421/081512
dc.relation.referencesen[18] Butyirskaya E., Kompyuternaya Khimiya: Osnovy Teorii i Rabota s Programmami Gaussian i GaussView. SOLON-PRESS, Moskva 2011.
dc.relation.urihttps://doi.org/10.1007/978-94-011-4627-2_8
dc.relation.urihttps://doi.org/10.1063/1.464304
dc.relation.urihttps://doi.org/10.1002/(SICI)1096-987X(19960115)17:1<49::AID-JCC5>3.0.CO;2-0
dc.relation.urihttps://doi.org/10.1021/jp960976r
dc.relation.urihttps://doi.org/10.1021/jp802279x
dc.relation.urihttps://doi.org/10.1002/jcc.23060
dc.relation.urihttps://doi.org/10.1063/1.472902
dc.relation.urihttps://doi.org/10.1016/S0166-1280(00)00681-3
dc.relation.urihttps://doi.org/10.1016/j.molstruc.2004.01.030
dc.relation.urihttps://doi.org/10.1039/c3cp55526g
dc.relation.urihttps://doi.org/10.15421/081503
dc.relation.urihttps://doi.org/10.15421/081512
dc.rights.holder© Національний університет „Львівська політехніка“, 2017
dc.rights.holder© Tokar A., Synchuk E., Chigvintseva O., 2017
dc.subjectab initio розрахунок
dc.subjectконформаційний аналіз
dc.subjectміжмолекулярна взаємодія
dc.subjectенергія стабілізації
dc.subjectпохибка суперпозиції базисних наборів
dc.subjectколивальний спектр
dc.subjectab initio calculation
dc.subjectconformational analysis
dc.subjectintermolecular interaction
dc.subjectstabilization energy
dc.subjectbase sets of superposition error
dc.subjectvibrational spectrum
dc.titleThe quantum-chemical modelling of structure and spectral characteristics for molecular complexes in pentaplast-terlon system
dc.title.alternativeКвантово-хімічне моделювання структури та спектральних характеристик молекулярних комплексів у системі пентапласт-терлон
dc.typeArticle

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Chemistry & Chemical Technology. – 2017. – Vol. 11, No. 4