Premium
Carbonyl oxide chemistry in water cluster: An extended computational study
Author(s) -
Kashyap Chayanika,
Baruah Indrani,
Rohman Shahnaz S.,
Ullah Sabnam S.,
Kalita Amlan J.,
Borgohain Gargi,
Guha Ankur K.
Publication year - 2020
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26386
Subject(s) - chemistry , oxide , cluster (spacecraft) , molecule , computational chemistry , water chemistry , photochemistry , combinatorial chemistry , organic chemistry , environmental chemistry , computer science , programming language
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 < HNO 3 . The most stable products of the reactions between the considered acids and CI have been identified.