The molecular structure of 4-piperidinemethanol in gas, solutions, and solid state: spectral and theoretical investigations

FT-IR (4000–400 cm) spectra of gaseous, solid 4-piperidinemethanol, and its solutions in tetrachloromethane and dichloromethane and Raman spectrum (4000–100 cm) of solid compound have been recorded. Interpretation of spectra has been proposed on a base of joint consideration of experimental data and theoretical predictions of possible 4-piperidinemethanol conformations and its 14 clusters at the B3LYP/6-31+G** and BVP86/TZVP levels of theory. A joint analysis of experimental data with results of potential energy distribution for two conformers and the most stable of 4-piperidinemethanol allowed us to suggest that compound in gaseous state and diluted solutions existed as equilibrium mixture of the most stable 4eNe and the next by stability 4eNa conformations. Solid 4-piperidinemethanol possibly consists of 4eNe chains stabilized by the intermolecular OH…N bonds.