Atom economic synthesis of amides via transition metal catalyzed rearrangement of oxaziridines

Green Chemistry

Volumn 9, Issue 9, 2007, Pages 976-97

  Leung, Chin Hin ^a   Voutchkova, Adelina M ^a   Crabtree, Robert H ^a   Balcells, David ^b   Eisenstein, Odile ^b  

^a YALE UNIVERSITY   (United States)

^b UNIVERSITÉ DE MONTPELLIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 34548240072     PISSN: 14639262     EISSN: 14639270     Source Type: Journal    
DOI: 10.1039/b706164a     Document Type: Article

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30. DFT calculations were carried out using the hybrid B3PW91 functional. The basis set was the ECP-adapted SDDALL with a set of polarization functions for Rh and Cl and the all-electron 6–31G(d, p) for all other atoms. Geometry optimizations were carried out without any geometrical constraints. The analytical calculation of frequencies was performed in order to classify each stationary point as a minimum or a transition state. Each transition state was relaxed towards reactants and products using the vibrational data to confirm its nature. All energies in the text are potential energies. The zero-point, thermal and entropy corrections were evaluated to compute enthalpies and Gibbs free energies, which are given in the ESI. It was verified that the free energy profiles and the potential energy profiles are similar. The references for the level of calculations are given in the ESI.
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