The molecular structure of copper- and nickel-phthalocyanine as determinedby gas-phase electron diffraction and ab initio/DFT computations

The structure of two metal phthalocyanines (MPcs) where M = Ni and Cu, have been determined by gas-phase electron diffraction for the first time. Stru ctural analysis is assisted by ab initio/DFT calculations, carried out in t he present work for NiPc and taken from the literature for CuPc. The focus of these studies is the position of the metal ion relative to the 16-member ed C8N8 ring. Both molecules were found to be planar. Slight non-planarity found in the previous study is now removed by a new procedure of structural analysis; this is in accordance with the results of the X-ray studies and ab initio/DFT calculations for both compounds. From comparisons presented h ere we san conclude that there is a close structural similarity of MPcs in the gas phase and in the crystal. (C) 2000 Elsevier Science B.V. All rights reserved.