Dimerization of Acetic Acid in the Gas Phase-NMR Experiments and Quantum-Chemical Calculations.

ABSTRACT: Due to the nature of the carboxylic group, acetic acid can serve as both a donor and acceptor of a hydrogen bond. Gaseous acetic acid is known to form cyclic dimers with two strong hydrogen bonds. However, trimeric and various oligomeric structures have also been hypothesized to exist in both the gas and liquid phases of acetic acid. In this work, a combination of gas-phase NMR experiments and advanced computational approaches were employed in order to validate the basic dimerization model of gaseous acetic acid. The gas-phase experiments performed in a glass tube revealed interactions of acetic acid with the glass surface. On the other hand, variable-temperature and variable-pressure NMR parameters obtained for acetic acid in a polymer insert provided thermodynamic parameters that were in

SUBMITTER: Socha O 

PROVIDER: S-EPMC7248931 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature