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

Quantitative "structure – activity" relationships including quantum-chemical descriptors of the molecular structure are found for equilibrium partitioning of volatile impurities between components of the atmospheric aerosols and gas phase. The tendencies are found for increase in the uptak...

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Datum:2011
Hauptverfasser: Bogillo, V. I., Bazylevska, M. S.
Format: Artikel
Sprache:Russisch
Veröffentlicht: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2011
Online Zugang:https://www.cpts.com.ua/index.php/cpts/article/view/84
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Назва журналу:Chemistry, Physics and Technology of Surface

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Chemistry, Physics and Technology of Surface
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Zusammenfassung:Quantitative "structure – activity" relationships including quantum-chemical descriptors of the molecular structure are found for equilibrium partitioning of volatile impurities between components of the atmospheric aerosols and gas phase. The tendencies are found for increase in the uptake coefficient of the impurities with aerosol components, g, as the index of global electrophilicity for the impurity, w, grows. On the other hand, the g values grow as the w values calculated for the components of mineral aerosol surfaces are dropped. The obtained dependencies between g and w are related to the effect of w index for reactants on the intrinsic barrier of transformations.