"Hydridic Hydrogen-Bond Donors" Are Not Hydrogen-Bond Donors.

ABSTRACT: Herein, we dismiss a recent proposal by Civiš, Hobza, and co-workers to modify the IUPAC definition of hydrogen bonds in order to expand the scope from protonic Y-H^δ+ to hydridic Y-H^δ- hydrogen-bond donor fragments [J. Am. Chem. Soc. 2023, 145, 8550]. Based on accurate Kohn-Sham molecular orbital (KS-MO) analyses, we falsify the conclusion that interactions involving protonic and hydridic hydrogens are both hydrogen bonds; they are not. Instead, our quantitative KS-MO, energy decomposition, and Voronoi deformation density analyses reveal two fundamentally different bonding mechanisms for protonic Y-H^δ+ and hydridic Y-H^δ- fragments which go with charge transfer in opposite directions. On one hand, we confirm the IUPAC definiti

SUBMITTER: de Azevedo Santos L 

PROVIDER: S-EPMC11421000 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature