The Relative Electron Acceptor Abilities of the NO2, NO and CHO Groups and Their Application to the NBO-TS Torquoselectivity [post]

Veejendra Yadav
2020 unpublished
As against the long held notion in the prediction of torquoselectivity, the relative p- and s-acceptor abilities of NO<sub>2</sub>, NO and CHO are demonstrated to decrease in the order NO<sub>2</sub> > NO > CHO from a combination of different computational parameters.<div><br></div><div>In systems such as 3-NO<sub>2</sub>/NO/CHO-cyclobutenes, s<sub>C3C4</sub>→p*<sub>NO</sub> and s<sub>C3C4</sub>→p*<sub>CO</sub> interactions in the transition states leading to inward or outward opening of the
more » ... g are significant. These interactions during the inward opening are much larger than in the outward opening of the three instances discussed herein.<br></div>
doi:10.26434/chemrxiv.13084004 fatcat:o3x3jda3h5cyrgmdvhfyrisoie