Carbonyl oxide chemistry in water cluster: An extended computational study

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 a water cluster containing 50 water molecules. All possibilities of product formation were considered. Among the con...

Full description

Saved in:
Bibliographic Details
Published in:International journal of quantum chemistry 2020-12, Vol.120 (23), p.n/a
Main Authors: Kashyap, Chayanika, Baruah, Indrani, Rohman, Shahnaz S., Ullah, Sabnam S., Kalita, Amlan J., Borgohain, Gargi, Guha, Ankur K.
Format: Article
Language:English
Subjects:
Carbonyls
Chemistry
Clusters
Criegee intermediate
Physical chemistry
Quantum physics
theoretical
Water chemistry
water cluster
Citations: Items that this one cites
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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 a 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 
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.26386