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

# metadata.dc.description.abstract[].value
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.

# metadata.dc.source[].value
Articles publicats en revistes  (Enginyeria Química i Química Analítica)

# metadata.dc.title[].value
Reliability of the density functional approximation to describe the charge transfer of electrostatic complexes involved in the modeling of organic conducting polymers