Experimental and computational investigations of the THz spectra of dipeptide nanotubes

K. M. Siegrist; C. Pfefferkorn; A. Schwarzkopf; V. B. Podobedov; D. F Plusquellic

doi:10.1117/12.780580

3 March 2008 Experimental and computational investigations of the THz spectra of dipeptide nanotubes

K. M. Siegrist, C. Pfefferkorn, A. Schwarzkopf, V. B. Podobedov, D. F Plusquellic

Proceedings Volume 6853, Biomedical Optical Spectroscopy; 685302 (2008) https://doi.org/10.1117/12.780580
Event: SPIE BiOS, 2008, San Jose, California, United States

Abstract

Continuous wave THz spectroscopy has been used to obtain spectra for four isostructural dipeptide nanotubes at 4.2K from 2 cm^-1 to 100 cm^-1 (0.05 to 3 THz). Line-narrowing of spectral features by a factor of 2 to 4 is observed for the crystalline dipeptide films investigated by absorption spectroscopy using a plane parallel waveguide, compared to spectra from pressed disks of polyethylene-diluted samples. The x-ray determined crystal structures of these peptides formed the basis for a parallel computational investigation. Spectral predictions from the ab initio level computational package DMOL³ and the empirical force field model CHARMM22 are compared to the experimentally obtained THz absorption spectra. The THz waveguide spectroscopy technique can provide information on the orientation-dependent dipole coupling of the vibrational modes, which can aid in validating computational models.

Citation Download Citation

K. M. Siegrist, C. Pfefferkorn, A. Schwarzkopf, V. B. Podobedov, and D. F Plusquellic "Experimental and computational investigations of the THz spectra of dipeptide nanotubes", Proc. SPIE 6853, Biomedical Optical Spectroscopy, 685302 (3 March 2008); https://doi.org/10.1117/12.780580

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