Хімія, фізика та технологія поверхні, 2011, 2 (2), 147-163.

Співвідношення "структура – активність" для взаємодії летких домішок з компонентами атмосферних аерозолів



V. I. Bogillo, M. S. Bazylevska

Анотація


Отримано кількісні співвідношення "структура – активність", що містять квантовохімічні дескриптори структури молекул, для рівноважних процесів розподілу летких домішок між компонентами атмосферних аерозолів та газовою фазою. Встановлено тенденції зростання вірогідності взаємодії домішок з компонентами аерозолів, g, при збільшенні індекса глобальної електрофільності домішки, w. З іншого боку, значення g зростають зі зниженням величини w, розрахованої для компонентів поверхні мінеральних аерозолів. Знайдені залежності між g та w можуть бути пов’язані з впливом індекса w  реагентів на внутрішній бар’єр цих перетворень.

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