Macrocycle-macrocycle interactions within one-dimensional Cu phthalocyanine chains

interactions between planar Cu phthalocyanine molecules, CuPc, arranged in vertical stacking sequence are studied by first-principles density function al (DF) and semiempirical molecular dynamics (MD) methods. Dependence of el ectronic structure upon interplanar spacing and staggering angle is analyze d in order to interpret observed electrical conductivity and magnetic coupl ing behavior of partially oxidized Cu(pc)I. MD predictions of equilibrium s tructure of dimers and tetramers are in excellent agreement with experiment on the Linear chain species. DF predictions of interaction energy of dimer s are compared with MD and experiment. Copyright (C) 1999 John Wiley & Sons , Ltd.