DFT revealed a low-barrier transition state (TS) for conrotatory ring opening. The ketene intermediate reacts with H₂O (barrier 8 kJ/mol) to form the aldehyde.
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If UPD stands for , the search might be looking for a before/after refactor. DFT revealed a low-barrier transition state (TS) for
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The United-Atom Dipole (UPD) model extends traditional electrostatic potentials by introducing inducible point dipoles. In this framework, the total potential energy $E_total$ includes standard bonded and non-bonded terms, plus a polarization energy term $E_pol$:
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