An NBO-TS predictive approach for torquoselectivity of ring opening in 3-substituted cyclobutenes

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Yadav, Arpita; Prasad, Dasari L. V. K.; Yadav, Veejendra;
  • Related identifiers: doi: 10.26434/chemrxiv.5743305.v1
  • Subject: Chemistry | 3-substituted cyclobutenes | torquoselectivity | transition state barriers | NBO analysis | DFT quantum chemical calculations | molecular orbitals

<p>The torquoselectivity, the inward or outward ring opening of 3-substituted cyclobutenes, is conventionally guided by the donor and/or acceptor ability of the substituent (S). It is typically predicted by estimating the respective ring opening transition state (TS) ba... View more
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