title: Reliability of the density functional approximation to describe the charge transfer and electrostatic complexes involved in the modeling of organic conducting polymers.
abstract: Both the intermolecular interaction energies and the geometries for M... thiophene, M... pyrrole, M(n+)... thiophene, and M(n+)... pyrrole (with M = Li , Na, K, Ca, and Mg; and M(n+) = Li+, Na+, K+, Ca2+, and Mg2+) have been estimated using four commonly used density functional theory (DFT) methods: B3LYP, B3PW91, PBE, and MPW1PW91. Results have been compared to those provided by HF, MP2, and MP4 conventional ab initio methods. The PBE and MPW1PW91 are the only DFT methods able to provide a reasonable description of the M...pi complexes. Regarding M(n+)...pi complexes, the four DFT methods have been proven to be adequate in the prediction of these electrostatically stabilized systems, even though they tend to overestimate the interaction energies.
authors.affiliation: Departament d'Enginyeria Química, E.T.S. d'Enginyers Industrials de Barcelona, Universitat Politècnica de Catalunya, Diagonal 647, Barcelona E-08028, Spain. carlos.aleman@upc.edu
authors.forename: Carlos
authors.initials: C
authors.lastname: Alemán
authors.forename: David
authors.initials: D
authors.lastname: Curcó
authors.forename: Jordi
authors.initials: J
authors.lastname: Casanovas