Mechanistic insights into the autocatalyzed rearrangement of 2‐bromooxazolines to 2‐bromoisocyanates by means of high‐level quantum chemical methods

Title
Mechanistic insights into the autocatalyzed rearrangement of 2‐bromooxazolines to 2‐bromoisocyanates by means of high‐level quantum chemical methods
Publication Date
2021-09
Author(s)
Baroudi, Abdulkader
Karton, Amir
Type of document
Journal Article
Language
en
Entity Type
Publication
Publisher
John Wiley & Sons Ltd
Place of publication
United Kingdom
DOI
10.1002/poc.4214
UNE publication id
une:1959.11/47324
Abstract

A mechanism for the thermal instability and selective rearrangement of 2-bromooxazolines is proposed and examined using the highly accurate G4(MP2) thermochemical protocol. We propose this rearrangement to be autocatalyzed by bromide ions that are initially formed via a bimolecular reaction between two 2-bromooxazoline molecules. We find this step to be rate determining, and it results in a consequent and more favorable propagative reaction of bromide ions with the starting material (2-bromooxazoline). The proposed mechanism sheds light on experimental observations and provides a coherent explanation for 2-bromooxazolines thermal instability. We proceed to rationalize the high barrier of the rate-determining step via comparison with experimentally known pathways.

Link
Citation
Journal of Physical Organic Chemistry, 34(9), p. 1-6
ISSN
1099-1395
0894-3230
Start page
1
End page
6

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