Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory

The equilibrium association free enthalpies ΔG(a) for typical supramolecular complexes in solution are calculated by ab initio quantum chemical methods. Ten neutral and three positively charged complexes with experimental ΔG(a) values in the range 0 to -21 kcal mol(-1) (on average -6 kcal mol(-1)) are investigated. The theoretical approach employs a (nondynamic) single-structure model, but computes the various energy terms accurately without any special empirical adjustments. Dispersion corrected density functional theory (DFT-D3) with extended basis sets (triple-ζ and quadruple-ζ quality) is used to determine structures and gas-phase interaction energies (ΔE), the COSMO-RS continuum solvation model (based on…

• DF
  Deutsche Forschungsgemeinschaft