Abstract
In this research, the one-pot synthesis of aliphatic pincer ligands via the SN2 reaction is studied using theoretical calculations. The kinetics and thermodynamics of the reactions between dialkylhalophosphines and bis(2-haloethyl)amines are studied and compared with the experimentally successful one-pot synthesis of arene-based PCP/PNP pincer ligands. The effect of the leaving group, heteroatom, solvent, and substitution are investigated, and it has been shown that the synthesis of aliphatic pincer ligands with iodophosphines and bis(2-iodoethyl)amine in the presence of acetonitrile as a solvent have the lowest activation free energy (ΔG≠) and the highest reaction rate (k). Consequently, the calculations suggest the suitable condition for the one-pot synthesis of aliphatic pincer ligands via the proposed SN2 reaction.
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