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Activation Energy and NBO Interaction Approaches to the Determination of the Relative Resonance Acceptor Strengths of CN, NO, COMe, CHO and NO2 Groups from the Ring-Opening of 1,2-Benzo-3-Carbomethoxycyclobutenes

submitted on 06.06.2019, 18:05 and posted on 07.06.2019, 15:07 by Veejendra Yadav, Arpita Yadav

The relative resonance-acceptor ability based on the activation energies for the outward ring-openings of 1,2-benzo-3-carbomethoxycyclobutenes bearing CN, NO, COMe, CHO and NO2 as C6 and C7 substituents is different from that based on the sC3C4-p*C1C2 interactions in the inward opening transition structures. The differential activation energy (∆G) predicts outward ring-opening and, in contrast, the differential sC3C4-p*C1C2 interaction energy predicts inward opening, throughout. The relative resonance-acceptor ability estimated from the sC3C4-p*C1C2 interaction energies is more realistic than that from the activation energies.


Email Address of Submitting Author


Indian Institute of Technology Kanpur



ORCID For Submitting Author


Declaration of Conflict of Interest

The authors declare no competing financial interest.