On the electronic properties of a pH-responsive molecular thread for H-shaped molecular shuttles in aqueous solution

A molecular thread composed by Tolyl-Viologen-Phenylene-Imidazole (T-VPI) subunits is investigated in a neutral aqueous environment and under acid conditions (T-VPI-H+) by classical molecular dynamics and a hybrid quantum mechanical/molecular mechanics approach. Nanosolvation patterns and UV/Vis spectroscopic properties for both T-VPI and T-VPI-H+ synthetic systems are characterized by analysing classical configurations with a QM(TD-DFT)/MM+C-PCM decomposition model. The derived aqueous UV/Vis absorptions support experimental observations under equilibrium conditions at 298 K while shedding light on the electronic degrees of freedom involved in the electronic excitations.

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http://hdl.handle.net/2067/53029

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