Identification of the isoprenols conformers by the Raman spectra of the deuterated compounds in the C-D stretching region

Isoprenol has important applications in both biological and medical fields, and the measurement of its structure in living organisms is very important to understand the mechanism of its role at the molecular level. We synthesized five kinds of deuterated isoprenols, and optimized structure of the deuterated rotational isomers by quantum chemical calculations, and calculated and record the Raman spectra of all the deuterated isoprenols. These experimental and theoretical results suggest that the stretching vibrational spectra of individual C-D bonds in deuterated methylene and methanediyl group can be used to identify the conformers of isoprenol. This work not only analyzed the correlation between the structure of isoprenol and the spectra of this particular deuterated molecule, but also demonstrates the potential of combining this novel method with other techniques, such as X-ray diffraction, to obtain more precise molecular structures in complex environments.