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Development of a Q2MM Force Field for the Silver(I)-Catalyzed Hydroamination of Alkynes

The intramolecular hydroamination of carbon-carbon π-bonds is an effective method for the rapid construction of nitrogen heterocycles. The rapid evaluation of suitable ligands using virtual screening will aid in the development of a stereoselective analogue of the reaction by predicting effective substrate/ligand combinations. Electronic structure calculations of the relevant transition structures for different nucleophiles and alkynes at the B3LYP/ LACVP* level of theory are presented. They provide the basis for the development of a transition state force field by the Q2MM method, which is discussed in detail. The parameter development and performance for the transition state force field is presented.