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CFC's and ozone depletion: a theoretical analysis of some one- and two-carbon CFC's
Автор: lseinjr1
Загружено: 2023-06-06
Просмотров: 1036
Описание:
The enthalpy of reaction for the homolytic cleavage of certain chlorofluorocarbons ("freons") is calculated using so-called isodesmic reactions. This scheme allows a more accurate prediction of the thermodynamics of homolytic bond cleavage, which results in the formation of two (2) radicals, one of which is atomic chloride, a potent catalyst for ozone ddepletion. The reactions are calculated at the MP4(SDTQ)/ 6-311++(d,p) level on B3LYP/6-311++G(d,p) optimized geometries.
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