Monday, 22 May 2017

Terahertz spectroscopy and solid-state density functional theory calculations of structural isomers: Nicotinic acid, isonicotinic acid and 2-picolinic acid.

Ding, L., Fan, W. H., Chen, X., Chen, Z. Y., & Song, C. (2017). Terahertz spectroscopy and solid-state density functional theory calculations of structural isomers: Nicotinic acid, isonicotinic acid and 2-picolinic acid. Modern Physics Letters B, 1750149.

Abstract

We report, for the first time to our knowledge, the terahertz (THz) spectra of isonicotinic acid and 2-picolinic acid. The distinct THz spectral differences among these two isomers and nicotinic acid have also been observed, indicating that the THz vibrational modes are highly sensitive to the structural differences even in similar molecular crystals. Besides, solid-state density functional theory calculations reveal better qualitative agreement with the measured absorption features, which are related to the molecular vibrations of nicotinic acid and isonicotinic acid. As for 2-picolinic acid, the calculation based on the primitive cell reproduces the absorption features at 1.46, 1.82 and 2.46 THz originating from intermolecular vibrations. These results suggest that THz spectra can identify the complex intermolecular interactions even in similar molecular crystals, which shows potential applications in identifying isomers in food and pharmaceutical production.


... 2. Experimental and Theoretical Methods The THz absorption spectra of three isomers, nicotinic acid, isonicotinic acid and 2-picolinic acid, were measured by using a spectrometer TPS-3000 (Teraview Ltd., UK) in the range of 0.1–4.0 THz with resolution of 0.03 THz. ...



Read More: http://www.worldscientific.com/doi/abs/10.1142/S0217984917501494


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