IЧ спектри н-пентанолу і н-октанолу в рiдкому i твердому станах
Alcohol molecules can form hydrogen bonds and arrange in different structures named clusters. The aim of this work is to study the behavior of a cluster structure of alcohols at phase transitions and to elucidate the structure of clusters in the solid and liquid states.The objects of investigation a...
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| Datum: | 2019 |
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| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | Englisch |
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Publishing house "Academperiodika"
2019
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| Online Zugang: | https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019193 |
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| Назва журналу: | Ukrainian Journal of Physics |
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Ukrainian Journal of Physics| _version_ | 1863131290713194496 |
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| author | Vasylieva, A. Doroshenko, I. Pogorelov, V. Sablinskas, V. Balevicius, V. |
| author_facet | Vasylieva, A. Doroshenko, I. Pogorelov, V. Sablinskas, V. Balevicius, V. |
| author_sort | Vasylieva, A. |
| baseUrl_str | https://ujp.bitp.kiev.ua/index.php/ujp/oai |
| collection | OJS |
| datestamp_date | 2019-04-14T18:36:49Z |
| description | Alcohol molecules can form hydrogen bonds and arrange in different structures named clusters. The aim of this work is to study the behavior of a cluster structure of alcohols at phase transitions and to elucidate the structure of clusters in the solid and liquid states.The objects of investigation are monohydric alcohols n-pentanol (CH2)4CH3–OH and n-octanol (CH2)7CH3–OH. For the structural analysis of the clusters, the matrix isolation FTIR spectroscopy is used, while the spectroscopic studies of the behavior of different clusters at the solid-liquid phase transition are performed in the liquid and solid states. In order to interpret the experimental spectra, the quantum-chemical calculations with the use of Gaussian03 software (approximation DFT/B3LYP, 6–31G (d, p) are carried out. |
| doi_str_mv | 10.15407/ujpe60.08.0723 |
| first_indexed | 2025-10-02T01:16:06Z |
| format | Article |
| id | ujp2-article-2019193 |
| institution | Ukrainian Journal of Physics |
| keywords_txt_mv | keywords |
| language | English |
| last_indexed | 2025-10-02T01:16:06Z |
| publishDate | 2019 |
| publisher | Publishing house "Academperiodika" |
| record_format | ojs |
| spelling | ujp2-article-20191932019-04-14T18:36:49Z FTIR Spectra of n-Pentanol and n-Octanol in Liquid and Solid States IЧ спектри н-пентанолу і н-октанолу в рiдкому i твердому станах Vasylieva, A. Doroshenko, I. Pogorelov, V. Sablinskas, V. Balevicius, V. FTIR Spectra n-pentanol n-octanol cluster structure of alcohols Gaussian03 software - Alcohol molecules can form hydrogen bonds and arrange in different structures named clusters. The aim of this work is to study the behavior of a cluster structure of alcohols at phase transitions and to elucidate the structure of clusters in the solid and liquid states.The objects of investigation are monohydric alcohols n-pentanol (CH2)4CH3–OH and n-octanol (CH2)7CH3–OH. For the structural analysis of the clusters, the matrix isolation FTIR spectroscopy is used, while the spectroscopic studies of the behavior of different clusters at the solid-liquid phase transition are performed in the liquid and solid states. In order to interpret the experimental spectra, the quantum-chemical calculations with the use of Gaussian03 software (approximation DFT/B3LYP, 6–31G (d, p) are carried out. Молекули спиртiв утворюють водневi зв’язки i можуть об’єднуватись у рiзноманiтнi структури, якi звуться кластерами. Метою цiєї роботи є дослiдження поведiнки кластерної структури спиртiв при фазових переходах та визначення структури кластерiв у твердому i рiдкому станах.Об’єктами дослiдження є одноатомнi спирти н-пентанол (CH2)4CH3–OH i н-октанол (CH2)7CH3–OH. Для аналiзу структури кластерiв використовувався метод матричної iзоляцiї та IЧ фур’є-спектроскопiя. Спектроскопiчнi дослiдження поведiнки рiзних кластерiв при фазовому переходi тверде тiло–рiдина проводились у рiдкому i твердому станах. Для iнтерпретацiї експериментальних спектрiв було виконано квантово-хiмiчне моделювання з використанням програмного пакета Gaussian03 (у наближеннi DFT/B3LYP, 6-31G (d, p)). Publishing house "Academperiodika" 2019-01-15 Article Article application/pdf https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019193 10.15407/ujpe60.08.0723 Ukrainian Journal of Physics; Vol. 60 No. 8 (2015); 723 Український фізичний журнал; Том 60 № 8 (2015); 723 2071-0194 2071-0186 10.15407/ujpe60.08 en https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019193/1157 Copyright (c) 2019 Bogolyubov Institute for Theoretical Physics, National Academy of Sciences of Ukraine |
| spellingShingle | Vasylieva, A. Doroshenko, I. Pogorelov, V. Sablinskas, V. Balevicius, V. IЧ спектри н-пентанолу і н-октанолу в рiдкому i твердому станах |
| title | IЧ спектри н-пентанолу і н-октанолу в рiдкому i твердому станах |
| title_alt | FTIR Spectra of n-Pentanol and n-Octanol in Liquid and Solid States |
| title_full | IЧ спектри н-пентанолу і н-октанолу в рiдкому i твердому станах |
| title_fullStr | IЧ спектри н-пентанолу і н-октанолу в рiдкому i твердому станах |
| title_full_unstemmed | IЧ спектри н-пентанолу і н-октанолу в рiдкому i твердому станах |
| title_short | IЧ спектри н-пентанолу і н-октанолу в рiдкому i твердому станах |
| title_sort | iч спектри н-пентанолу і н-октанолу в рiдкому i твердому станах |
| topic_facet | FTIR Spectra n-pentanol n-octanol cluster structure of alcohols Gaussian03 software - |
| url | https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019193 |
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