Add time:08/09/2019         Source:sciencedirect.com

The terahertz (THz) and mid-infrared (MIR) spectra of benzene-1,2-diol in the solid state have been modeled by density functional theory (DFT). Calculations of the vibrational spectra based on the optimized geometries provided a good fit to the observed spectra, and a more reasonable spectral reproduction has been achieved than those in previous work. For THz spectrum, the simulation based on the varied unit cell dimension has clearly shown that THz spectral reproduction is affected by the temperature change of unit cell. For MIR spectrum, band assignments are reported in terms of potential-energy distribution (PED), which differ to those previously reported for benzene-1,2-diol in some respects.

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