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REVIEWEDtruefalse25468false25468true1463-90761463-9084JournalFOREIGN2033214572147321457172018The mechanistic pathways for the [1,4] and [1,2] Wittig rearrangements of 2-silyl-6-aryl-5,6-dihydro-(2H)-pyrans have been studied at the M06-2X/6-31+G(d,p), 6-311++G(d,p) and cc-pVTZ level of theory. The crucial C-O bond cleavage step in the mechanism has been analysed initially, using two model reactions covering aliphatic as well as cyclic allylic ethers. The barriers for the one-step as well as two-step pathways have been calculated and the mechanisms for both the [1,4] and [1,2] Wittig rearrangement reactions are predicted to occur through a two-step mode. An energetic analysis of the reaction pathways reveals that the [1,4]-rearrangement has a lower barrier than the [1,2]-Wittig rearrangement. The C-O cleavage transition state was found to have the highest barrier and is thus the rate determining transition state for all of the studied molecules. This is in agreement with the previously published experimental studies. The role of the allylic trimethylsilane group in the stabilization of the intermediate anions of the Wittig reactants has also been investigated while comparing it with the phenyl and allylic t-butyl groups through Natural Bond Orbital (NBO) calculations.2019truetruetruefalsefalseNONE2023-09-07false00000000000011Q1falsefalsefalsefalse2023-02-21T16:34:21.648+0000519020trueLanguage10002
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<div class="JournalArticle Publication short-list"> <div class="authors"> <span class="author-name" > Nath, Shilpa R. . </span> <span class="author-type"> </span> ; <span class="author-name" > Joshi, Kaustubh A. </span> <span class="author-type"> </span> </div ><div class="title"><a href="/gui2/?mode=browse¶ms=publication;30465281" mtid="30465281" target="_blank">Mechanistic investigation in the [1,4] and [1,2] Wittig rearrangement reactions: a DFT study</a></div> <div class="pub-info"> <span class="journal-title">PHYSICAL CHEMISTRY CHEMICAL PHYSICS</span> <span class="journal-volume">20</span> : <span class="journal-issue">33</span> <span class="page"> pp. 21457-21473. , 17 p. </span> <span class="year">(2018)</span> </div> <div class="pub-end"><div class="identifier-list"> <span class="identifiers"> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="10.1039/c8cp01045e" target="_blank" href="https://doi.org/10.1039/c8cp01045e"> DOI </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000443280900024" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000443280900024"> WoS </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85052386618" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85052386618"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="30087956" target="_blank" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=30087956&dopt=Abstract"> PubMed </a> </span> </span> </div> <div class="short-pub-prop-list"> <span class="short-pub-mtid"> Közlemény:30465281 </span> <span class="status-holder"><span class="status-data status-VALIDATED"> Egyeztetett </span></span> <span class="pub-core"> Idéző </span> <span class="pub-type">Folyóiratcikk (Szakcikk ) </span> <!-- && !record.category.scientific --> <span class="pub-category">Tudományos</span> </div> </div> </div><div class="JournalArticle Publication long-list">
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<img title="Idézőközlemény" style="float: left" src="/frontend/resources/grid/publication-citation-icon.png">
<div class="autype autype0"> <span class="author-name" >Nath Shilpa R. .
</span>
;
<span class="author-name" >Joshi Kaustubh A.
</span>
</div>
</div>
<div class="title"><a href="/gui2/?mode=browse¶ms=publication;30465281" target="_blank">Mechanistic investigation in the [1,4] and [1,2] Wittig rearrangement reactions: a DFT study</a></div> <div> <span class="journal-title">PHYSICAL CHEMISTRY CHEMICAL PHYSICS</span>
<span class="journal-issn">(<a target="_blank" href="https://portal.issn.org/resource/ISSN/1463-9076">1463-9076</a> <a target="_blank" href="https://portal.issn.org/resource/ISSN/1463-9084">1463-9084</a>)</span>:
<span class="journal-volume">20</span> <span class="journal-issue">33</span>
<span class="page">
pp 21457-21473
</span> <span class="year">(2018)</span>
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<div class="mtid"><span class="long-pub-mtid">Közlemény: 30465281</span>
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<div class="lastModified">Utolsó módosítás: 2023.09.07. 11:53 Hetényi Anasztázia (SZTE ÁOK admin5 Orvosi Vegytani Intézet)
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<pre class="comment" style="margin-top: 0; margin-bottom: 0;"><u>Megjegyzés</u>: CAplus AN 2018:1389029; MEDLINE PMID: 30087956 (Journal; Article);</pre>
</div></div>