Reply to a Comment on "The Nature of Chalcogen-Bonding-Type Tellurium-Nitrogen Interactions".

ABSTRACT: We reply to the comment by J.-M. Mewes, A. Hansen and S. Grimme (MHG), who challenged the accuracy of our r_e 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 r_e (N⋅⋅⋅Te). MHG suggested the use of a H0-tuned GFN method for calculating vibrational corrections r_a -r_e , but this did

SUBMITTER: Vishnevskiy YV 

PROVIDER: S-EPMC8251573 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature