We reply to the comment by J.-M. Mewes, A. Hansen and S. Grimme (MHG), who challenged the accuracy of our re value for the N⋅⋅⋅Te distance in (C6 F5 )Te(CH2 )3 NMe2 determined by gas electron diffraction (GED). We conclusively demonstrate that MHG's quoted reference calculations are less accurate than they claim for solid state and gas phase. We show by higher level calculations, that we did not miss substantial contributions from open-chain conformers. Refinements on simulated scattering data show that such contributions would have had only an almost negligible effect on re (N⋅⋅⋅Te). MHG suggested the use of a H0-tuned GFN method for calculating vibrational corrections ra -re , but this did not change these values substantially. Alternative amplitude calculations using higher level analytic harmonic and numeric cubic force fields (PBE0-D3BJ/def2-TZVP) yield a GED value for re (N⋅⋅⋅Te)=2.852(25) Å that is well within the experimental error of our original value 2.918(31) Å but far from the 2.67(8) Å predicted by MHG. A now improved error estimation accounts for inaccuracies in the calculated auxiliary values. The gas/solid difference of the weak N⋅⋅⋅Te interaction is in a realistic range compared to other systems involving weak chemical interactions.
Keywords: electron diffraction; quantum chemical calculations; solid-gas differences; temperature effects; weakly bonded systems.
© 2021 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH.