Проблеми експериментального та теоретичного дослідження міжчастинкових взаємодій у сумішах імідазолієвих іонних рідин з молекулярними розчинниками
Анотація
Розглянуто стратегію дослідження різних типів міжчастинкових взаємодій (іон-іонних, іон-молекулярних та міжмолекулярних) та явищ (іонна асоціація та сольватація) у бінарних сумішах іонних рідин (ІР) з молекулярними розчинниками. Для дослідження локалізованих взаємодій, спряжених з перерозподілом електронної густини, логічно використовувати комбінацію спектральних методів (ЯМР, ІЧ, КР) та квантово-хімічних розрахунків сумісно з теорією "Атоми в молекулах" QTAIM. Для вивчення ненаправлених багаточастинкових взаємодій, статистичної мікроструктури та мікродинаміки, вбачається доцільним комплементарне використання методів розсіяння (рентгенівських променів та нейтронів), дифузійних методів (ЯМР-дифузія, квазіупружне розсіяння нейтронів) та молекулярно-динамічного моделювання.
На прикладі сумішей ІЖ з 1-бутил-3-метилімідазолієм та ацетонітрила встановлено, що специфічні катіон-аніонні взаємодії визначаються структурою аніона та локалізовані на імідазолієвому кільці катіона. Співвідношення коефіцієнтів самодифузії катіона та аніона інвертує зі зміною складу та складним чином пов’язане з іон-іонними асоціативними рівновагами.
Завантаження
Посилання
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