Terahertz response of DL-alanine: experiment and theory

The terahertz (THz) spectrum of dl-alanine has been measured for the first time at cryogenic temperatures and with a pure sample. Several sharp absorptions are observed, over a wide frequency range (0.8-4.8 THz), at 8 K. The sample structure and purity were confirmed with both Raman spectroscopy and...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2021-01, Vol.23 (1), p.657-665
Main Authors: Sanders, T J, Allen, J L, Horvat, J, Lewis, R A
Format: Article
Language:English
Subjects:
Alanine
Anharmonicity
Blue shift
Cryogenic temperature
Density functional theory
Frequency ranges
Frequency shift
Raman spectroscopy
Red shift
Spectrum analysis
Temperature
Temperature dependence
Terahertz frequencies
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Summary:The terahertz (THz) spectrum of dl-alanine has been measured for the first time at cryogenic temperatures and with a pure sample. Several sharp absorptions are observed, over a wide frequency range (0.8-4.8 THz), at 8 K. The sample structure and purity were confirmed with both Raman spectroscopy and X-ray diffraction. Temperature dependent spectra revealed redshifting, with increasing temperature, for all modes except one at 2.70 THz. This mode exhibits blueshifting until ≈120 K, where it starts to redshift. A Bose-Einstein distribution has been used to model the frequency shift with temperature for the four lowest energy modes. Strong correlations between the fits and data indicate that these modes are caused by phonon excitation in an anharmonic potential. Density functional theory has also been used to identify the origin of these low frequency modes. They are attributed to large scale molecular vibrations.
ISSN:1463-9076
1463-9084
DOI:10.1039/d0cp05432a