A DFT Mechanistic Study of the Regio-, Chemo-, and Stereo- Selectivities of the (3 + 2) Cycloaddition of Diarylnitrone Derivatives with 1-(4-Nitrophenyl)-5H-Pyrrolin-2-One

<table class="table-group" id="tab1"><tr><td><table class="table"><tr><td class="thead-hr" colspan="2"><hr/></td></tr><tr class="thead"><td class="align_left">Products</td><td class="align_center">Rate constants [<i>k</i>(<i>T</i>)]</td></tr><tr><td class="thead-hr" colspan="2"><hr/></td></tr><tr><td class="align_left">P1A-EXO</td><td class="align_center">3.1 × 10<sup>9</sup></td></tr><tr><td class="align_left">P2A-ENDO</td><td class="align_center">1.1 × 10<sup>5</sup></td></tr><tr><td class="align_left">P3A-EXO</td><td class="align_center">5.7 × 10<sup>5</sup></td></tr><tr><td class="align_left">P4A-ENDO</td><td class="align_center">1.7 × 10<sup>7</sup></td></tr><tr><td class="align_left">P1B</td><td class="align_center">9.2 × 10<sup>−1</sup></td></tr><tr><td class="align_left">P2B</td><td class="align_center">5.5 × 10<sup>−29</sup></td></tr><tr class="table-tr"><td colspan="2"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>Rate constants (s<sup>−1</sup>) at 25°C for the (3 + 2) cycloaddition reaction of diarylnitrone (<b>A1</b>, R=H) and 1-(4-nitrophenyl)-5H-pyrrolin-2-one (<b>A2</b>).</div>

Journal of Chemistry

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Table 1

Table 1: A DFT Mechanistic Study of the Regio-, Chemo-, and Stereo- Selectivities of the (3 + 2) Cycloaddition of Diarylnitrone Derivatives with 1-(4-Nitrophenyl)-5H-Pyrrolin-2-One 

Table 1 | A DFT Mechanistic Study of the Regio-, Chemo-, and Stereo- Selectivities of the (3 + 2) Cycloaddition of Diarylnitrone Derivatives with 1-(4-Nitrophenyl)-5H-Pyrrolin-2-One 