Removing Fermi resonance through deuterated molecules with single C–H bond in C–H stretching region of Raman spectra†.

The Raman spectra in the C-H stretching region are of great importance for the study of the structure and dynamics of organic compounds. However, the Fermi resonance between the first overtone mode of C-H bending vibration and C-H stretching vibration typically results in the disturbance of Raman bands in the C-H stretching region. In this context, a specific deuterated molecule with only one C–H bond was proposed, and it was found that the frequency of the first overtone mode of the C-H bending vibration was significantly different from the frequency of the C-H stretching vibration. Due to the significant discrepancy, Fermi resonance in the C-H stretching region was eliminated from the experimental and theoretical Raman spectra of deuterated leucine, deuterated benzoin, deuterated methanol, and deuterated ethanol. Hence then, the Raman spectra of these specific deuterated compounds in the C-H stretching region can be used to study the structure or the dynamics of the organic compounds. [ABSTRACT FROM AUTHOR]