Structural, spectroscopic and conformational properties of 2-methyl-2-(1H-tetrazol-1-yl)propan-1-ol experimental and theoretical approach

The calculated gas phase abundance of six most abundant TOH species at 333 K equals 37.24%, 14.85% and 29.27%, 7.52%, 2.80% and 2.52% and all these conformers were detected in the νOH region of the infrared spectra of TOH isolated in argon matrices. In turn, infrared spectrum performed for the TOH crystalline sample confirms the presence of cyclic dimers consisting of two TOH4 monomers linked by two O-H⋯N hydrogen bonds. The latter spectrum was well reproduced by the B3LYP/6-311++G(2d,2p) spectrum predicted for the TOH cyclic dimer and the bands assignment was based on the potential energy distribution matrix.