Li, Yin published the artcileTemperature-Dependent Terahertz Spectra of Isonicotinamide in the Form I Studied Using the Quasi-Harmonic Approximation, Related Products of amides-buliding-blocks, the publication is ChemPhysChem (2022), 23(6), e202100849, database is CAplus and MEDLINE.
Anharmonicity of mol. vibrational motions is closely associated with the thermal property of crystals. However, the origin of anharmonicity is still not fully understood. Low-frequency vibrations, which are usually defined in the terahertz (THz) range, show excellent sensitivity to anharmonicity. In this work, anharmonicity of isonicotinamide in the form I was investigated by using temperature-dependent terahertz time-domain spectroscopy and the quasi-harmonic approximation (QHA) approach at PBE-D3 and PBE-MBD levels. Both DFT calculations suggest the variation of π-π stacking conformation dominates in the thermal expansion of the unit cell. Frequency shifts of the modes in THz range obtained by QHA approach are found to be qual. consistent with exptl. observations, demonstrating QHA approach is a useful tool for the interpretation of frequency shifts of modes induced by temperature
ChemPhysChem published new progress about 1453-82-3. 1453-82-3 belongs to amides-buliding-blocks, auxiliary class Pyridine,Amine,Amide, name is Isonicotinamide, and the molecular formula is C6H6N2O, Related Products of amides-buliding-blocks.
Referemce:
https://en.wikipedia.org/wiki/Amide,
Amide – an overview | ScienceDirect Topics