The molecular geometries and TSs were optimized by the Gaussian 09 program suite based on the DFT. The equilibrium geometries, including reactants, TSs, intermediates, and products, were optimized at the hybrid meta exchange-correlation M06-2X functional with 6-31+G(d) basis set. The vibrational frequencies were calculated at the same level to identify the stationary points and TSs with zero and one imaginary vibrational mode, respectively. TSs were also verified by both examination of the normal mode and the intrinsic reaction coordinate (IRC) calculations. To explore the influence of OEEFs on the activation barrier, various field strengths (EF) from EF = −0.005 to EF = +0.005 a.u. (about ±2.57 V/nm) with 0.001 a.u. increments were applied. The static electric field was set along the z reaction axis, where z is oriented along the N─N bond of the reactants. For further details, see the “Computational setup” section in the Supplementary Materials. The theoretical transport properties were obtained by first-principles calculations (Atomistix ToolKit software package, ATK2013) using the combination of the DFT treatment for the electronic structure and the nonequilibrium Green’s function (NEGF) formalism in simulation of coherent transport. A double-ζ plus polarization (DZP) basis set with a local density approximation was used for all atoms in the simulated device. All calculations used the polarizable continuum implicit solvation model (PCM) to account for the solvation effect of DCM/TMB mixed solution with a dielectric constant ε = 3.598. Further details are provided in the “Structure-conductivity relationships” section in the Supplementary Materials.

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