ОЛЕИНОВАЯ КИСЛОТА КАК ЭФФЕКТИВНОЕ ПОВЕРХНО-АКТИВНОЕ ВЕЩЕСТВО ДЛЯ МИКРОЧАСТИЦ ПОЛИ (МОЛОЧНОЙ КИСЛОТЫ): ИССЛЕДОВАНИЕ DFT
Аннотация
Целью данного исследования было изучение взаимодействия олеиновой кислоты (ОА) с микрочастицами полимолочной кислоты (PLA) в фазах хлороформа и дихлорметана с использованием методов теории функционала плотности (DFT) и теории функционала плотности, зависящей от времени (TDDFT). Исследование проведено на уровне теории B3LYP-D3/6-31+G**. Энергия связи, дипольный момент и термодинамические параметры показывают, что взаимодействие ОА и PLA через связи C=O….HO в наиболее устойчивом состоянии (состояние I) в фазе хлороформа сильнее, чем в фазе дихлорметана. Отрицательные значения термодинамических параметров наиболее стабильного комплекса и графиков МЭП показали, что ОА оказывает положительное влияние на адсорбционное поведение PLA. Присутствие ОА изменило структуру PLA на основании теоретических УФ-Vis и инфракрасных (ИК) спектров. Результаты показали, что использование поверхностно-активного вещества ОА может улучшить дисперсию и совместимость с матрицей PLA.
Для цитирования:
Сафа А.Н., Шейбани А., Баей М.Т., Сайед-Аланги С.З., Лемески Э.Т. Олеиновая кислота как эффективное поверхно-активное вещество для микрочастиц поли (молочной кислоты): исследование DFT. Изв. вузов. Химия и хим. технология. 2024. Т. 67. Вып. 6. С. 65-72. DOI: 10.6060/ivkkt.20246706.7069.
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