Міжмолекулярні взаємодії в рідкій пропіоновій кислоті та її розчинах: дослідження за допомогою раманівської спектроскопії та теорії функціонала густини

Автор(и)

  • A. Jumabaev Sharof Rashidov Samarkand State University, Uzbek–Finnish Pedagogical Institute
  • A.A. Absanov Sharof Rashidov Samarkand State University
  • H.A. Hushvaktov Sharof Rashidov Samarkand State University
  • L.A. Bulavin Taras Shevchenko National University of Kyiv

DOI:

https://doi.org/10.15407/ujpe68.11.750

Ключові слова:

пропiонова кислота, раманiвська спектроскопiя, теорiя функцiонала густини, мiжмолекулярнi взаємодiї

Анотація

Дослiджено механiзм утворення молекулярних комплексiв у рiдкiй пропiоновiй кислотi та її розчинах. Анiзотро-пна складова смуги комбiнацiйного розсiювання валентних коливань C=O чистої пропiонової кислоти складається з трьох смуг з максимумами при 1661, 1700 i 1753 см−1. Було дослiджено вплив рiзних концентрацiй розчинникiв, таких як CCl4, ацетонiтрил i вода, на вказанi коливання. Механiзм утворення молекулярних комплексiв у розчинах дослiджено за допомогою розрахункiв DFT на рiвнi тео-рiї B3LYP/6-311++G(d, p). Проведено топологiчний аналiз методами AIM, RDG i NCI для дослiдження мiжмолеку-лярних взаємодiй у комплексах.

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Опубліковано

2023-12-18

Як цитувати

Jumabaev, A., Absanov, A., Hushvaktov, H., & Bulavin, L. (2023). Міжмолекулярні взаємодії в рідкій пропіоновій кислоті та її розчинах: дослідження за допомогою раманівської спектроскопії та теорії функціонала густини. Український фізичний журнал, 68(11), 750. https://doi.org/10.15407/ujpe68.11.750

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Фізика рідин та рідинних систем, біофізика і медична фізика

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