Abstract

The FTIR and Raman spectra of the hexaazacyclophane Cu(II) complex were recorded, and analyzed from a normal coordinate treatment by using an extended number of internal coordinates. The CuN force constant equal to 1.0 mdyn Å-1 represents satisfactorily the CuN bonding. Bond orders and total charge density for the metal free macrocycle and the complex were calculated within the molecular orbital theory framework at the INDO/1 level. Semiempirical results suggest a high electronic density on the coordination site.