Microscopic details of the sensing ability of 15-crown-5-ether functionalized poly(bithiophene)

摘要: Abstract Host-guest interactions between alkali ions (Li + , Na and K ) a functionalized poly(bithiophene) with 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 polymer backbone is reduced when cation accommodates in cavity macrocycle. The enthalphic entropic contributions binding estimated quantum mechanical calculations molecular dynamics trajectories, respectively. enthalpic term becomes more favorable size decreases, while entropy calculated for “free state → bound state” process decreases increases. On other hand, atomic-centered charges reflect π-conjugated system conducting undergoes partial oxidation upon process. Moreover, accommodation macrocycle produces an increase both ionization potential lowest π–π ∗ transition energy polymer.