Terahertz spectral identification and low-frequency vibrational analysis of dinitrotoluene isomers

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Identifying dinitrotoluene (DNT) isomers has always been a challenging problem. In this study, five DNT isomers were investigated using terahertz time-domain spectroscopy (THz-TDS), which demonstrated significant spectral differences including variations in absorption positions and intensities. This suggests that THz-TDS is ideal for rapid identification of DNT isomers. We also employed density functional theory to further discuss the origin of these spectral differences. The results indicate that steric effects between substitute groups, rather than inter-molecular hydrogen bonding, lead to differences in low-frequency vibrations.