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1 isomers: see [2b] and references within.
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1 isomers: see [2b] and references within.
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67749139825
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2) species has been recently reported: a
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85043092038
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3
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3CN under argon. See the Supporting Information for details.
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85043048540
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note
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DFT geometries were optimized at the B3LYP level in junction of the SDD basis set and associated ECP for Cu, 6-311G(d) basis set for the atoms bond to Cu, and 6-31G basis set for the other atoms, as implemented in the Gaussian 03 program (see the Supporting Information). The energies were additionally refined by single-point calculations using cc-pVTZ basis set for Cu and the atoms bond to Cu, and cc-pVDZ basis set for the other atoms. Final free energies given in this work include energies computed at the B3LYP/cc-pVTZ&cc-pVDZ//B3LYP/ SDD&6-311G(d)&6-31G level of theory together with zero-point ener-gies, thermal corrections, and entropy calculated at the B3LYP/ SDD&6-311G(d) &6-31G level. The same qualitative results were also obtained with the BLYP and OPBE methods.
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0029819927
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2) isomerization is prece-dented; a
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0037496170
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2) species as arene hydroxylating species, see: a
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85043086715
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2) core.
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