Publication at Faculty of Mathematics and Physics |
2011
Abstract
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.