The Quantum-Chemical and Spectral Criteria for Hydrogen Bonding Efficiency in Structural Analysis of Aramides

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dc.citation.epage15
dc.citation.issue1
dc.citation.spage9
dc.contributor.affiliationDnipro State University of Agriculture and Economics
dc.contributor.authorTokar, Andrey
dc.contributor.authorChigvintseva, Olga
dc.coverage.placenameЛьвів
dc.coverage.placenameLviv
dc.date.accessioned2024-01-09T09:32:59Z
dc.date.available2024-01-09T09:32:59Z
dc.date.created2021-03-16
dc.date.issued2021-03-16
dc.description.abstractЗа допомогою ab initio наближення досліджено характерні особливості ефектів водневого зв’язування у полімерній матриці фенілону, наповненого волокном терлон. Результати розрахунків для ізольованої та димеризованої структурних форм модельної сполуки N-фенілбензаміду добре узгоджуються із спектральними даними щодо будови цього композиційного матеріалу.
dc.description.abstractSome features of hydrogen bonding effects for the phenylon polymer matrix filled with a terlon fiber have been investigated at ab initio approximation. The results of calculations for isolated and dimerized structural forms of N-phenylbenzamide as a model compound are in good agreement with the spectral data for this composite material building.
dc.format.extent9-15
dc.format.pages7
dc.identifier.citationTokar A. The Quantum-Chemical and Spectral Criteria for Hydrogen Bonding Efficiency in Structural Analysis of Aramides / Andrey Tokar, Olga Chigvintseva // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2021. — Vol 15. — No 1. — P. 9–15.
dc.identifier.citationenTokar A. The Quantum-Chemical and Spectral Criteria for Hydrogen Bonding Efficiency in Structural Analysis of Aramides / Andrey Tokar, Olga Chigvintseva // Chemistry & Chemical Technology. — Lviv : Lviv Politechnic Publishing House, 2021. — Vol 15. — No 1. — P. 9–15.
dc.identifier.doidoi.org/10.23939/chcht15.01.009
dc.identifier.urihttps://ena.lpnu.ua/handle/ntb/60698
dc.language.isoen
dc.publisherВидавництво Львівської політехніки
dc.publisherLviv Politechnic Publishing House
dc.relation.ispartofChemistry & Chemical Technology, 1 (15), 2021
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dc.relation.referencesen[2] Burya A., Chigvintseva O., Primenenie Polimernykh Materialov i Kompozitov na ikh Osnove v Avtomobilestroenii. Fedorchenko A.A., Dnepropetrovsk 2010.
dc.relation.referencesen[3] Burya A., Naberezhnaya O., Terenin V. et al., Problemy Tertya ta Znoshuvannya, 2015, 3, 51.
dc.relation.referencesen[4] Thompson J., Infrared Spectroscopy. Jenny Stanford Publishing, Pan Stanford 2018.
dc.relation.referencesen[5] Butyirskaya E., Kompyuternaya Khimiya: Osnovy Teorii i Rabota s Programmami Gaussian i GaussView. SOLON-PRESS, Moskva 2011.
dc.relation.referencesen[6] Tokar A., Synchuk E., Chigvintseva O., Chem. Chem. Technol., 2017, 11, 405. https://doi.org/10.23939/chcht11.04.405
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dc.relation.referencesen[15] Merrick J., Moran D., Radom L., J. Phys. Chem. A., 2007, 111,11683. https://doi.org/10.1021/jp073974n
dc.relation.referencesen[16] Vorsina I., Grigoreva T., Vosmerikov S. et al., Nauka i Studia, 2015, 5, 20.
dc.relation.referencesen[17] Lirova B., Rusinova E., Analiz Polimernykh Kompozitsionnykh Materialov. Izd-vo Uralskogo Univ., Ekaterinburg 2008.
dc.relation.referencesen[18] Redchuk A., Burya A., Polimerniy Zh., 2011, 33, 128.
dc.relation.referencesen[19] http://www.consol.ca/downloads/Statistics_in_Chemistry.pdf
dc.relation.urihttps://doi.org/10.23939/chcht11.04.405
dc.relation.urihttps://doi.org/10.1016/S0166-1280(00)00681-3
dc.relation.urihttps://doi.org/10.1002/jcc.23060
dc.relation.urihttps://doi.org/10.1016/j.molstruc.2004.01.030
dc.relation.urihttps://doi.org/10.1039/B511944H
dc.relation.urihttps://doi.org/10.1063/1.1877092
dc.relation.urihttps://doi.org/10.1039/b608623c
dc.relation.urihttps://doi.org/10.1021/jp073974n
dc.relation.urihttp://www.consol.ca/downloads/Statistics_in_Chemistry.pdf
dc.rights.holder© Національний університет “Львівська політехніка”, 2021
dc.rights.holder© Tokar A., Chigvintseva O., 2021
dc.subjectab initio розрахунок
dc.subjectметод функціоналу густини
dc.subjectтопологічний аналіз
dc.subjectтеорія атоми-в-молекулах
dc.subjectнатуральна звязуюча орбіталь
dc.subjectчастота гармонічного коливання
dc.subjectab initio calculation
dc.subjectdensity functional method
dc.subjecttopological analysis
dc.subjectatoms-in-molecules theory
dc.subjectnatural bond orbital
dc.subjectharmonic vibration frequency
dc.titleThe Quantum-Chemical and Spectral Criteria for Hydrogen Bonding Efficiency in Structural Analysis of Aramides
dc.title.alternativeКвантово-хімічні та спектральні критерії ефективності водневого зв’язування у структурному аналізі арамідів
dc.typeArticle

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Chemistry & Chemical Technology. – 2021. – Vol. 15, No. 1