4.7 Article

Theoretical modeling of the terahertz spectrum of L-tyrosine leads to experimental verification of previously unobserved vibrational mode

Journal

JOURNAL OF CHEMICAL PHYSICS
Volume 159, Issue 10, Pages -

Publisher

AIP Publishing
DOI: 10.1063/5.0165307

Keywords

-

Ask authors/readers for more resources

In this study, the theoretical terahertz spectrum of the amino acid L-tyrosine has been calculated using density functional theory (DFT). A low-frequency mode that has not been previously reported was predicted. By introducing dispersion corrections, the PBE-d3 functional successfully observed a new resonance at 1.79 THz, which matched well with experimental data.
We have calculated the theoretical terahertz spectrum of the amino acid L-tyrosine using density functional theory (DFT). We tried two electron density functionals, Perdew-Burke-Ernzerhof (PBE) and PBE-d3. PBE-d3 includes dispersion corrections to build in van der Waals interactions, which play a role in intermolecular bonding. Both DFT models predicted a low-frequency mode that has not been previously reported. We designed an experiment to search for this mode. Using a deliberately thick sample, intense synchrotron radiation, low temperatures, and temperature variation has enabled us to observe a new resonance at 1.79 +/- 0.01 THz. While the PBE and PBE-d3 spectra are similar and both match the low-energy experimental data, overall the PBE-d3 appears to be slightly superior. Further refinement still of the functional may lead to even better agreement with experiment above 2.4 THz. (c) 2023 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.7
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available