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Sabnam Ullah
Public Documents
1
Carbonyl Oxide Chemistry in Water Cluster: An Extended Computational Study
Chayanika Kashyap
and 6 more
February 11, 2020
An extended computational approach has been utilized to explore the reactions of acids with carbonyl oxide, also known as Criegee intermediate (CI). The reactions were explored inside water cluster containing 50 water molecules. All possibilities of product formation were considered. Among the considered acids, the rate of 1,4-insertion follows the order - HCOO < HCl < HNO3. The most stable products of the reactions between the considered acids and CI have been identified.