Microhydrated 3‐Methyl‐3‐oxetanemethanol: Evolution of the Hydrogen‐Bonding Network from Chains to Cubes

Abstract

AbstractBroadband rotational spectroscopy is used to investigate the geometries of 3‐methyl‐3‐oxetanemethanol and its complexes with up to six water molecules, which are produced in supersonic jets. The main low‐energy isomers of these clusters are unambiguously identified in the spectra with the support of quantum‐chemical calculations. The conformation of the 3‐methyl‐3‐oxetanemethanol geometry is found to be influenced by the microsolvation effects. The hydrogen‐bond arrangements in the hydrate complexes, which are governed by the water‐water and water‐solute interactions, exhibit characteristic configurations with increasing number of water molecules and resemble the main isomers of the corresponding pure water clusters. Evolution of the hydrogen‐bonding structures from one‐dimensional chains to two‐dimensional rings and further to multicyclic three‐dimensional networks is observed, which provides information about the build‐up process.