Thermodynamic features and environmental effects in a two-states molecular device under strict electrochemical control |
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Authors: | Costantino Zazza Giordano Mancini Nico Sanna Massimiliano Aschi |
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Institution: | 1. Supercomputing Centre for University and Research, Caspur, via dei Tizii 6/b, 00185, Rome, Italy 2. CNR-IMIP sezione di Bari, c/o Dipartimento di Chimica, Università di Bari, via Orabona 4, Bari, Italy 3. Dipartimento di Chimica, Ingegneria Chimica e Materiali, Università di L’Aquila, via Vetoio (Coppito 1), 67010, L’Aquila, Italy
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Abstract: | The thermodynamic features of a synthetic molecular thread, recently proposed acting as an electrochemically-driven two-states molecular device, have been systematically investigated by means of nanoseconds time-scale classical molecular dynamics (MD) simulations and basic statistical mechanics relations. Results clearly suggest that the accessible conformational space of such a potential molecular switch shows a strong environmental dependence: the reversible molecular switching mechanism observed in liquid solution is effectively suppressed when the synthetic thread is hypothesized working in vacuo. Such a result has been related to a subtle energetic/entropic balance experienced by the whole system (solute and solvent) during the intramolecular conformational transition of the molecular thread, in presence and in absence of the solvent. |
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