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Carbonyl Oxide Chemistry in Water Cluster: An Extended Computational Study
  • +4
  • Chayanika Kashyap,
  • Indrani Baruah,
  • Shahnaz Rohman,
  • Sabnam Ullah,
  • Amlan Kalita,
  • Gargi Borgohain,
  • Ankur Guha
Chayanika Kashyap
Cotton University
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Indrani Baruah
Cotton University
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Shahnaz Rohman
Cotton University
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Sabnam Ullah
Cotton University
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Amlan Kalita
Cotton University
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Gargi Borgohain
Cotton University
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Ankur Guha
Cotton University
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Abstract

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.

Peer review status:ACCEPTED

23 May 2020Submitted to International Journal of Quantum Chemistry
25 May 2020Assigned to Editor
25 May 2020Submission Checks Completed
03 Jun 2020Reviewer(s) Assigned
14 Jun 2020Review(s) Completed, Editorial Evaluation Pending
23 Jun 2020Editorial Decision: Accept