Accurate location of hydrogen atoms in hydrogen bonds of tizoxanide from the combination of experimental and theoretical models.

ABSTRACT: To obtain detailed information about the position of hydrogen atoms in hydrogen bonds, HBs, of crystalline organic molecular compounds is not an easy task. In this work we propose a combination of ssNMR experimental data with theoretical procedures to get such information. Furthermore, the combination of experimental and theoretical models provides us with well-defined grounds to analyse the strength of π-stacking interactions between layers of hydrogen bonded molecules. Two different theoretical models were considered, both approaches being quite different. The first one is a solid-state model, so that the periodicity of a crystalline system underlies calculations of the electronic energy, the electronic density and NMR parameters. The other one is a molecular model in which molecules are

SUBMITTER: Reviglio AL 

PROVIDER: S-EPMC8695048 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature