Temperature Dependence in the Terahertz Spectrum of Nicotinamide: Anharmonicity and Hydrogen-Bonded Network

Masae Takahashi, Nubuyuki Okamura, Xinyi Fan, Hitoshi Shirakawa, Hiroaki Minamide

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)

Abstract

We have investigated the terahertz-spectral property of nicotinamide focusing on the temperature dependence in the range of 14-300 K. We observed that almost all peaks in the terahertz spectrum of the nicotinamide crystal showed a remarkable shift with temperature, whereas the lowest-frequency peak at 34.8 cm-1 showed a negligible shift with temperature. By analyzing the terahertz spectrum with the dispersion-corrected density functional theory calculations, we found that the difference in the temperature dependence of the peak shift is well understood in terms of the presence/absence of stretching vibration of the intermolecular hydrogen bond in the mode and the change of cell parameters. The anharmonicity in the dissociation potential energy of very weak intermolecular hydrogen bonding causes the remarkable peak shift with temperature in the terahertz spectrum of nicotinamide. This finding suggests that the assignment and identification of peaks in the terahertz spectrum are systematically enabled by temperature-dependent measurements.

Original languageEnglish
Pages (from-to)2558-2564
Number of pages7
JournalJournal of Physical Chemistry A
Volume121
Issue number13
DOIs
Publication statusPublished - 2017 Apr 6

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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