Cyclohexanol dimer

We observed the cyclohexanol dimer using rotational spectroscopy. While phenol produces a single dimer, suppression of π interactions in cyclohexanol results in multiple isomerism, as six competing dimers of the free molecule are observed in a supersonic jet expansion. The spectrum reveals accurate structural data, specifically the formation of homo- and heterochiral diasteroisomers and the presence of both equatorial and axial forms in the dimers. Three dispersion-corrected density-functional molecular orbital calculations were tested against the experiment, with B3LYP-D3(BJ) offering good structural reproducibility. This work is now submitted

In the figure above we show an NCIPlot drigram showing the regions where H-bonding is produced for one of the six cyclohexanol dimers. The graphic below is based on the electronic density and reflects the presence of attractive and repulsive forces in the dimer.