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Interactions Between Thiourea And Imines. Prelude To Catalysis, Vincent De Paul Nzuwah-Nziko, Steve Scheiner
Interactions Between Thiourea And Imines. Prelude To Catalysis, Vincent De Paul Nzuwah-Nziko, Steve Scheiner
Chemistry and Biochemistry Faculty Publications
The interaction between thiourea and a series of imines was examined via high-level ab initio calculations. For each imine, there is a set of stable complexes that represent minima on the potential energy surface. One type is characterized by a pair of symmetric NH···N hydrogen bonds (HBs), with both NH groups of thiourea approaching the imine N from above and below its molecular plane. Another geometry category combines a linear NH···N with a CH···S HB. A third, which is less stable, has the S approaching the imine’s CH2 group, and a stacking arrangement is present in the fourth. Interaction energies …