Estimation of the Size of Alcohol Clusters through PFG NMR Diffusion Measurement

Abstrakt

Simple alcohols form supramolecular clusters that are held together by hydrogen bonding between their hydroxyl groups. In order to determine their size we propose a novel combination of experimental and computational methodologies.

The experimental methodology is based on PFG NMR. The theoretical approach consists of quantum chemical calculations that provide input for HydroNMR program that is used for calculation of a diffusion coefficient.

Klíčová slova

• Ethanol
• Clusters
• PFG NMR
• Diffusion