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ABSTRACT:
SUBMITTER: Kegl TR
PROVIDER: S-EPMC7763840 | biostudies-literature | 2020 Dec
REPOSITORIES: biostudies-literature
Kégl Tímea R TR Kollár László L Kégl Tamás T
Molecules (Basel, Switzerland) 20201211 24
The mechanism of the carbonylation of diazomethane in the presence of iron-carbonyl-phosphine catalysts has been investigated by means of DFT calculations at the M06/def-TZVP//B97D3/def2-TZVP level of theory, in combination with the SMD solvation method. The reaction rate is determined by the formation of the coordinatively unsaturated doublet-state Fe(CO)<sub>3</sub>(P) precursor followed by the diazoalkane coordination and the N<sub>2</sub> extrusion. The free energy of activation is predicted ...[more]