MOLECULAR MECHANICS CALCULATION OF TITANIUM(IV) SCHIFF-BASE COMPLEXES

The force field for Ti(IV) Schiff-base complexes having the general fo rmula Ti(Schiff-base) Cl-2 (where Schiff-base = -OC6H4-CH=N-(CH2)(n)-N =CH-C6H4O- and n = 2, 3, 4, 5, and 6) has been generated. Using the ge nerated force-field minimum energy conformers have been predicted for the corresponding Ti(TV) complexes. It has been shown that when n=2 an d 3, the compound prefers a trans-configuration. In the case where n=4 , 5 and 6, the total energy difference between the cis- and trans-conf ormers are not large enough for one to make any definite predictions a bout the preferred conformation. However the total energy of the trans -conformer is also lower than that of the cis-conformer in these cases .