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Reliability of the density functional approximation to describe the charge transfer of electrostatic complexes involved in the modeling of organic conducting polymers
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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
+
,
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.
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ALEMÁN, Carlos, CURCÓ CANTARELL, David, CASANOVAS SALAS, Jordi. Reliability of the density functional approximation to describe the charge transfer of electrostatic complexes involved in the modeling of organic conducting polymers. _Physical Review E_. 2005. Vol. 72, núm. 2, pàgs. 026704-1-026704-6. [consulta: 21 de gener de 2026]. ISSN: 1036-651X. [Disponible a: https://hdl.handle.net/2445/18683]