DEVELOPMENT OF A FORCE-FIELD FOR SOME COPPER(II) SCHIFF-BASE COMPLEXES

Molecular mechanics calculations have been performed on Cu(N,N'-ethyle nebis(salicylideneimine)) [Cu(salen)], Cu(N,N'-propylenebis(salicylide neimine)) [Cu(salprn)] and Cu(N,N'-butylenebis(salicylideneimine)) [Cu (salbuen)] after generating a well-balanced force field based on the s tructural parameters available for Cu(salen) and Cu(salprn). The optim ized stretching force constant for Cu-N and Cu-O bond types is 2.25 md yn/Angstrom and the bending force constant corresponding to N-Cu-N, O- Cu-O and O-Cu-N types is 0.5 mdyn/Angstrom. The stability and structur al parameters have been predicted based on the calculations. (C) 1997 Elsevier Science B.V.