IЧ спектри н-пентанолу і н-октанолу в рiдкому i твердому станах

• Дата: 2019
• Автори: Vasylieva, A., Doroshenko, I., Pogorelov, V., Sablinskas, V., Balevicius, V.
• Формат: Стаття
• Мова: English
• Опубліковано: Publishing house "Academperiodika" 2019
• Теми: FTIR Spectra; n-pentanol; n-octanol; cluster structure of alcohols; Gaussian03 software; -
• Онлайн доступ: https://ujp.bitp.kiev.ua/index.php/ujp/article/view/2019193
• Назва журналу: Ukrainian Journal of Physics

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.