Infrared and theoretical interpretation of the structure of naphthalocyanine and its copper(II) complex deposited onto a smooth copper surface

The infrared spectra of naphthalocyanine (H(2)Nc) and its copper(II) comple x (CuNc) were registered in the region 4000-450 cm(-1). These compounds wer e deposited onto a smooth copper surface and their specular infrared spectr a were compared with those of the compounds dispersed in KBr and deposited onto a KBr monocrystal. The differences observed in the spectra of the macr ocycle complex were interpreted in terms of slights structural modification s of the macrocycle complex caused by the interaction with the copper surfa ce. The most probable orientation and the energy of the interaction were ev aluated through out a simplified molecular model and using INDO/1 and Exten ded Huckel semiempirical methods. (C) 1998 Elsevier Science B.V. All rights reserved.