Relationships between the carbon-oxygen stretching frequencies of carboxylato complexes and the type of carboxylate coordination

In this review the phenomenon of proton conductivity in materials and the elements of proton conduction mechanismsproton transfer, structural reorganization and diffusional motion of extended moietiesare discussed with special emphasis on proton chemistry. This is characterized by a strong proton localization within the valence electron density of electronegative species (e.g., oxygen, nitrogen) and self-localization effects due to solvent interactions which allows for significant proton diffusivities only when assisted by the dynamics of the proton environment in Grotthuss and vehicle type mechanisms. In systems with high proton density, proton/proton interactions lead to proton ordering below first-order phase transition rather than to coherent proton transfers along extended hydrogen-bond chains as is frequently suggested in textbooks of physical chemistry. There is no indication for significant proton tunneling in fast proton conduction phenomena for which almost barrierless proton transfer is suggest...

Proton Conductivity: Materials and Applications

Hydrogen bonding in solids correlation of spectroscopic and crystallographic data

https://www.cell.com/cell-chemical-biology/pdf/S1074-5521(97)90069-7.pdf

Understanding enzymic catalysis: the importance of short, strong hydrogen bonds.

Although a lot of work has been done on the vibrational analysis of urea, there still remain some contradictions and uncertainties, mainly due to interpretation of the vibrational spectrum of crystalline urea based on force field calculations on isolated urea instead of on urea in its crystal phase. We have shown that this approach is not allowed in the case of urea. The vibrational spectrum of urea was interpreted by measuring the solid state infrared spectra of eight isotopomers of urea at room temperature and at −196 °C, and Raman spectra at room temperature and at −120 °C, and of a urea−water solution. Force field calculations from our recently published article on isolated urea and on urea in its crystal structure, at the Hartree−Fock level with a 6-31++G** basis set, were also used. We have also shown that high-pressure measurements using a “diamond anvil cell” are not useful by performing a vibrational analysis.

D. Hadži

Papers

The normal coordinate analysis of urea, thiourea, and thier isotopic analogues in the solid phase and in solution

Infrared and Raman spectra of some acid salts containing crystallographically symmetric hydrogen bonds

Infrared and Raman spectra of potassium hydrogen phthalate

Vibrational spectra and analysis of rubidium hydrogen di-trichloroacetate - a case of a possibly symmetrical hydrogen bond

Infrared and Raman spectra of potassium hydrogen malonate single crystals