Development of a force field for some copper(II) Schiff-base complexes

Abstract

Molecular mechanics calculations have been performed on Cu(N,N′-ethylenebis(salicylideneimine)) [Cu(salen)], Cu(N,N′-propylenebis(salicylideneimine)) [Cu(salprn)] and Cu(N,N′-butylenebis(salicylideneimine)) [Cu(salbuen)] after generating a well-balanced force field based on the structural parameters available for Cu(salen) and Cu(salprn). The optimized stretching force constant for CuN and CuO bond types is 2.25 mdyn/Å and the bending force constant corresponding to NCuN, OCuO and OCuN types is 0.5 mdyn/Å. The stability and structural parameters have been predicted based on the calculations.