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Host-guest interactions between alkali ions (Li + , Na + and K + ) and a functionalized poly(bithiophene) with a 15-crown-5-ether covalently linked to two adjacent thiophene rings have been analyzed using theoretical methods. Results indicate that the considerable conformational flexibility of the polymer backbone is reduced when the cation accommodates in the cavity of the...
The molecular and electronic structure of all-thiophene dendrimers in both the neutral and oxidized states have been investigated performing quantum mechanical calculations on systems of up to 30 rings. Results evidenced that the repulsive steric interactions between the neighboring thiophene rings induce significant distortions from the planarity independently of the electronic state. On the other...
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