Essential Site Maintenance: Authorea-powered sites will be updated circa 15:00-17:00 Eastern on Tuesday 5 November.
There should be no interruption to normal services, but please contact us at [email protected] in case you face any issues.

loading page

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

Corresponding Author:[email protected]

Author Profile
Indrani Baruah
Cotton University
Author Profile
Shahnaz Rohman
Cotton University
Author Profile
Sabnam Ullah
Cotton University
Author Profile
Amlan Kalita
Cotton University
Author Profile
Gargi Borgohain
Cotton University
Author Profile
Ankur Guha
Cotton University
Author Profile

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.
23 May 2020Submitted to International Journal of Quantum Chemistry
25 May 2020Submission Checks Completed
25 May 2020Assigned to Editor
03 Jun 2020Reviewer(s) Assigned
14 Jun 2020Review(s) Completed, Editorial Evaluation Pending
23 Jun 2020Editorial Decision: Accept
29 Jul 2020Published in International Journal of Quantum Chemistry on pages e26386. 10.1002/qua.26386