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TS-Torquoselectivity from Global Conformational Profile
preprintrevised 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.