Dynamic (hyper)polarizability calculations for polymers with linear and cyclic pi-conjugated elementary cells

作者：Otto P^*; Piris M; Martinez A; Ladik J

来源：Synthetic Metals, 2004, 141(3): 277-280.

DOI：10.1016/S0379-6779(03)00417-X

• polymers
• hyperpolarizabilities
• electron correlation

Static and dynamic (hyper)polarizabilities for polymers built Lip from -HC = CR- with R = H, OH, F have been calculated with the perturbed coupled Hartree-Fock method. At this level polyacetylene (PA) has the highest polarizability, but the inclusion of the electron correlation correction interchanges the ordering and the fluorinated system becomes the most polarizable one. This shows that these contributions cannot be neglected. We have investigated the series of polymers arising from the cyclic five-membered molecules pyrrole, furane, and thiophene and in addition polyparaphenylene (PPh) and polyaniline (PAn). The basis set dependence and the effect of the number of neighbors interaction have been studied. It turns out that polythiophene (PTh) is easier to polarize than polyparaphenylene, polypyrrole (PPy) and polyfurane (PFu). The correlation contribution does not change the sequence. Polyaniline in its neutral all-trans configuration shows the highest static and dynamic polarizabilities due to the very extended pi-electron system of the elementary cell. In addition, the static and dynamic polarizabilities of the constituent molecules pyrrole, furane, thiophene and benzene have been calculated for comparison with the corresponding polymers.

• 出版日期2004-3-25