2015/08/05 by Himal Bhatt, Chitra Murli, A. K. Mishra +7 · 47 citations
Chemistry · Physics and Astronomy · #Chemistry #Computational chemistry #Covalent bond #Crystal structure #Crystallography #Crystallography and molecular interactions #Hydrogen #Hydrogen bond #Inorganic chemistry #Molecular spectroscopy and chirality #Molecule #Organic chemistry #Oxalate #Physics #Proton #Raman spectroscopy #Spectroscopy and Quantum Chemical Studies #Supramolecular chemistry #Symmetrization #cond-mat.mtrl-sci
paper · pdf · doi:10.1021/acs.jpcb.5b11507
published in The Journal of Physical Chemistry B 120(4), 851-859 (American Chemical Society)
arxiv created 2015/08/05 · openalex publication_date 2016/01/05 · arxiv updated 2016/01/29 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The study of hydrogen bonds near symmetrization limit at high pressures is of importance to understand proton dynamics in complex bio-geological processes. We report here the evidence of hydrogen bond symmetrization in the simplest amino acid-carboxylic acid complex, glycinium oxalate, at moderate pressures of 8 GPa using in-situ infrared and Raman spectroscopic investigations combined with first-principles simulations. The dynamic proton sharing between semioxalate units results in covalent-like infinite oxalate chains. At pressures above 12 GPa, the glycine units systematically reorient with pressure to form hydrogen-bonded supramolecular assemblies held together by these chains.