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Media type:
E-Article
Title:
Mechanistic investigation in the [1,4] and [1,2] Wittig rearrangement reactions: a DFT study
Contributor:
Nath, Shilpa R.;
Joshi, Kaustubh A.
imprint:
Royal Society of Chemistry (RSC), 2018
Published in:Physical Chemistry Chemical Physics
Language:
English
DOI:
10.1039/c8cp01045e
ISSN:
1463-9076;
1463-9084
Origination:
Footnote:
Description:
<p>Mechanistic pathways associated with the sigmatropic Wittig rearrangement reactions along different routes have been investigated using density functional theory. The reaction barriers for the one-step as well as two-step pathways have been calculated and the [1,4]-Wittig rearrangement is predicted to occur<italic>via</italic>a two-step mode. Detailed natural bond orbital calculations have been carried out to get deeper insights into these mechanistic pathways.</p>