The relative stabilities of the R,S,S,R, R,S,S,R, and R,S,R,S isomers of four-, five-, and six-co-ordinate (1,4,8,11-tetramethyl-1,4,8,11-tetra-azacyclotetradecane)nickel(II) solvento ions as determined by strain energy minimization calculations

Abstract

Molecular mechanical strain energy calculations suggest that, contrary to common belief, the R,S,R,S and R,S,R,R isomers of the (1,4,8,11-tetramethyl-1,4,8,11-tetra-azacyclotetradecane)nickel(II) cation are thermodynamically more stable than the R,S,S,R isomer; however, on addition of one or two solvent molecules to the complex, the relative stability of the R,S,S,R isomer increases substantially.