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

preprint
submitted on 13.10.2020 and posted on 13.10.2020 by Veejendra Yadav
As against the long held notion in the prediction of torquoselectivity, the relative p- and s-acceptor abilities of NO2, NO and CHO are demonstrated to decrease in the order NO2 > NO > CHO from a combination of different computational parameters.

In systems such as 3-NO2/NO/CHO-cyclobutenes, sC3C4→p*NO and sC3C4→p*CO interactions in the transition states leading to inward or outward opening of the ring are significant. These interactions during the inward opening are much larger than in the outward opening of the three instances discussed herein.

Funding

There is no funding to declare.

History

Email Address of Submitting Author

vijendra@iitk.ac.in

Institution

Indian Institute of Technology Kanpur

Country

India

ORCID For Submitting Author

0000-0001-8294-0677

Declaration of Conflict of Interest

The author declares no conflict of interest.

Version Notes

This manuscript is being posted for the first time. Hence, this is version-1.

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