Quantum proton transfer and interconversion in the benzoic acid crystal: vibrational spectra, mechanism and theory

Neutron scattering studies of K3H(SO4)2 and K3D(SO4)2: The particle-in-a-box model for the quantum phase transition

“…However, this is clearly excluded by the crystal symmetry and vibrational spectra. 4 Quasi-symmetric double wells have been reported for centrosymmetric dimers of the hydrogencarbonate family (MHCO 3 with M = K, Rb, Cs), 5,6 or benzoic acid, 7,8 for which R OO ≈ 2.60Å, but these hydrogen bonds are not symmetric.…”

Interpretation of temperature-dependent low frequency vibrational spectrum of solid-state benzoic acid dimer

“…Weak hydrogen bonds of the type XHÁ Á ÁA where X and A are not simultaneously very electronegative atoms such as CHÁ Á ÁO, are identified in organic and organometallic compounds, and also in nucleic acid molecules [24]. The infrared spectra of solid-phase BA have shown a remarkable temperature-dependence in several spectral regions [25][26][27]. The previous interpretation of the temperature-dependent infrared spectra of BA in terms of thermal equilibrium between two isomers is not satisfactory [28,29], because the two isomers have an identical electronic structure and crystalline environment, and those cannot be distinguished by diffraction measurements or quantum chemical calculations.…”

Theoretical Study of Multidimensional Proton Tunnelling in Benzoic Acid Dimer

“…It is present in the structure of the crystal [26][27][28]. Its proton transfer has been recently studied by inelastic neutron scattering by Plazanet et al [29] and Fillaux et al [30]. Vibrational spectra of benzoic acid have been reported in Refs.…”