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Abstract The mechanisms between 3-diazoindolin-2-imines and N-ethylaniline catalyzed by Rh2(Oct)4 have been investigated using M06-L-D3 method with 6-31+G(d,p) basis set for nonmetallic elements and SDD basis set for Rh atom,… Click to show full abstract
Abstract The mechanisms between 3-diazoindolin-2-imines and N-ethylaniline catalyzed by Rh2(Oct)4 have been investigated using M06-L-D3 method with 6-31+G(d,p) basis set for nonmetallic elements and SDD basis set for Rh atom, and the SMD model was applied to simulate the solvent of toluene. The computational results suggest that this reaction could decrease the energy barrier with the participation of Rh2(Oct)4 in path IV. Fukui functions and dual descriptor were used to predict the active sites. The results could provide valuable insights into these types of interactions and related ones.
Journal Title: Chemical Physics
Year Published: 2020
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