Zinc octahalotetraphenylporphyrins-AM1 treatment

Semiempirical molecular orbital calculations at the level of AM1-RHF were c arried out on octahalotetraphenylporphyrins having Zn as the central ion. A ll the structures considered were found to be stable but endothermic. They all possess the dipole moment which is smallest for the octafluoro but high est for the octaiodo derivative. The polarizabilities follow the same trend . Calculations suggest that these systems should have anisotropic polarizab ilities and thus some nonlinear properties should exist. (C) 2001 Elsevier Science B.V. All rights reserved.