Temperature dependent deuterium quadrupole coupling constants of short hydrogen bonds

Abstract Very short hydrogen bonds universally show large positive dependences of the deuterium NMR quadrupolar coupling constant with temperature. We present temperature dependent NMR data for eight such systems, with O⋯O distances of between 238 and 250 pm, and show we can model the temperature dependences by density functional methods, as long as proper attention is paid to intermolecular effects and intermode couplings.