Квантовохімічний кластерний підхід при дослідженні адсорбції деяких нітросполук на поверхні грані {100} α-кварцу
Анотація
Квантовохімічне дослідження з використанням теорії функціоналу густини методом M06-2x/6‑31G(d,p) та методом ONIOM-3 (програма Gaussian09) показало, що α-кварц здатний адсорбувати 2,4,6-тринітротолуол, 2,4-динітротолуол, 2,4‑динітро-анізол та 3-нітро-1,2,4-тріазол-5. Механізм адсорбції усіх чотирьох досліджених нітросполук схожий – основна роль у зв’язуванні адсорбата з поверхнею належить водневим зв’язкам, а стекінґ-взаємодії забезпечують додаткову стабілізацію адсорбційних комплексів. З аналізу вивчених систем за допомогою підходу «Атоми в молекулах» було встановлено, що енергія адсорбції пропорційна кількості міжмолекулярних зв’язків між молекулою адсорбата та поверхнею. Встановлено, що енергетично вигіднішим при адсорбції є паралельне розташування молекули нітросполуки по відношенню до поверхні кварцу.
Посилання
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