A theoretical and experimental study of the conformational behavior of trans-2-azidocyclohexanol in solution

► The structural properties of trans-2-azidocyclohexanol were studied. ► The conformational equilibrium depends on the solvent and concentration. ► In a non-polar solution, the compound has an intramolecular hydrogen bond. ► In polar solvents, there is the formation of the solute--solvent complex. ► The energetic aspects of dimerization and complexation were calculated.