Correlation between 1H NMR chemical shifts of hydroxyl protons in n-hexanol/cyclohexane and molecular association properties investigated using density functional theory

â¿¢Clusters of n-hexanol have been studied by DFT and 1H NMR.â¿¢Calculated and experimental chemical shifts have been correlated.â¿¢Experimental data have been analyzed by the continuous linear association model.â¿¢Experimental data have been related to the size and geometry of the clusters.â¿¢n-Hexanol forms well-structured linear pentamers and hexamers in cyclohexane.