Tuning of the double-well potential of short strong hydrogen bonds by ionic interactions in alkali metal hydrodicarboxylates

Abstract

The influence of the cation nature on the peculiarities of short strong H-bonds within hydrocarboxylate crystals is revealed.

Effect of cationic substitution on the double-well hydrogen-bond potential in [K1−x (NH4) x ]3H(SO4)2 proton conductors: a single-crystal neutron diffraction study

“…The results of our modelling indicate that slight changes in interionic interactions have a very significant influence on the bond strength of the short strong hydrogen bonds of these crystal structures. Similar tuning of short strong hydrogen bonds by ionic interactions has been reported recently in alkali metal hydrodicarboxylates (Ananyev et al, 2015). The change in strength of the hydrogen bond in M 3 H(AO 4 ) 2 [M = K + and/or NH 4 + ] type structures has a direct consequence on the kinetics of the superprotonic phase transition in these structures.…”

Transferable Aspherical Atom Modeling of Electron Density in Highly Symmetric Crystals: A Case Study of Alkali-Metal Nitrates

“…12%) as for the Na−O bonds. Note that all these estimates of the M−O bond energy fit well (R 2 > 0.95) into a power-law dependence on the bond length from similar ED studies of a mixed sodium copper carbonate (for Na−O) 47 and of a potassium fumarate (for K−O); 48 another power-law dependence is observed when the energy and interatomic distance for the O•••O interactions between the nitrate anions are put together with those for some organic nitrates 49 (R 2 > 0.91). On average, the interaction energies from the experimental ED are nicely reproduced by the periodic quantum chemistry (by 0.10 kcal/mol), the second to the experimental ED is the invariom-based ED (by 0.11 kcal/mol), and the spherical atom model is predictably the last one (by 0.12 kcal/mol), but it also matches these interaction energy values very well.…”

Nucleophilic addition reactions to nitrilium derivatives [B12H11NCCH3]− and [B12H11NCCH2CH3]−. Synthesis and structures of closo-dodecaborate-based iminols, amides and amidines

“…Namely, the infinite chains of alternating counterions stabilized by the N-H⋯H 3 B 3 interactions were observed in the crystal of [14]H 2 N(CH 2 CH 2 ) 2 O. Moreover, the difference in the strength of these interactions estimated by means of the surface integral scheme 48 was found to be the main factor 49 governing the position of the proton solvated by two morpholine moieties through a strong…”