The chemistry of Coulomb blockade diamonds for 1,4-diamino-benzene

•With a QM/MM approach Coulomb blockade diamonds are explicitly constructed.•The method enables investigation of chemical features for any molecular geometry.•The constructed Coulomb blockade diamonds offers direct comparison to experiments.

Single-molecule transistor experiments offer the ultimate probe of a molecule's redox chemistry. With a combined quantum mechanics/molecular mechanics computational method and an electrostatic model of the junction, the Coulomb blockade diamonds can be reconstructed. We present computations on 1,4-diamino-benzene (OPVN) in a molecular transport junction, and focus on the chemical features such as electrostatic stabilization, importance of binding group, and binding distance. Thus the explicit construction of the Coulomb blockade diamonds offers a method for direct comparison between different molecular junctions and thus also with experiments.

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