Using neutrons and X-rays to study the effect of temperature on the short hydrogen bond in potassium hydrogen phthalate

Inelastic neutron scattering and DFT study of potassium hydrogen phthalate

“…A highly asymmetric but still single-well potential was obtained (Fig. 4), justifying the previous suggestions by Harte et al [35]. Our 1D model of the OHO potential energy well leads to an OHO stretching at 1629 cm À1 .…”

“…In the following, the internal OHO and phthalate vibrations, as well as the librational motions are discussed in Sections 4.1-4.3, respectively. We devote a special subsection, namely 4.4 to the comparison of our calculations to the previously published spectroscopic data, Table 1 Selected experimental [35] and theoretically calculated bond distances, bond angles and torsional angles (Å,°).…”

Aluminium-bearing strunzite derived from jahnsite at the Hagendorf-Süd pegmatite, Germany

“…These restrained OÀH distances are consistent with distances reported in previous X-ray refinements (e.g. Harte et al, 2005). A common isotropic displacement parameter was refined for the hydrogen atoms.…”

Synthesis, structure and photoluminescence of a 3D pillared heterometallic coordination polymer containing 2D inorganic cadmium‐potassium‐oxide layer subunits

“…The K-O distances vary from 2.722(4) to 3.235(5) Å and K-N distance is 3.031(10) Å. The bond dimensions involving K are normal and are comparable to those in related potassium(I) complexes [18][19]. As shown in figure 2, the two independent phth 2-ligands exhibit two different coordinating modes.…”