Reliability of the density functional approximation to describe the charge transfer of electrostatic complexes involved in the modeling of organic conducting polymers

Alemán, CarlosCurcó Cantarell, DavidCasanovas Salas, Jordi2011-07-072011-07-0720051036-651Xhttps://hdl.handle.net/2445/18683Both 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 + , Ca 2 + , and Mg 2 + ) 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 ⋯ π complexes. Regarding M n + ⋯ π 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.6 p.application/pdfeng(c) The American Physical Society, 2005Estructura electrònicaTeoria molecularÀtomsElectronic structureMolecular theoryAtomsReliability of the density functional approximation to describe the charge transfer of electrostatic complexes involved in the modeling of organic conducting polymersinfo:eu-repo/semantics/article539773info:eu-repo/semantics/openAccess