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TS-Torquoselectivity from Global Conformational Profile

preprint
revised on 26.02.2021, 13:21 and posted on 01.03.2021, 05:25 by Veejendra Yadav, Arpita Yadav, Maddali L N Rao
From global conformational profile and differential activation energies of conrotatory outward and inward ring openings of all the conformers, it is shown that (a) 3-OMe-cyclobutene must open exclusively outward, and (b) conformers exist for 3-CHO-, 3-COMe-, and 3-NO-cyclobutenes that will open outwards as well. All the conformers of 3-OMe-, 3-CHO-, 3-COMe-, and 3-NO-cyclobutenes are, respectively, within 5.6, 3.2, 4.0 and 2.6 kcal/mol and, hence, abundantly available at room temperature for reaction.

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

There is no conflict of interest.

Version Notes

We have included the results of conformational analysis of 3-introso-cyclobutene and its effect on torquoselectivity and, hence, made corresponding changes in the structures scheme (new structure 4 added) and also included Figure 4.

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