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3 March 2008 Experimental and computational investigations of the THz spectra of dipeptide nanotubes
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Proceedings Volume 6853, Biomedical Optical Spectroscopy; 685302 (2008)
Event: SPIE BiOS, 2008, San Jose, California, United States
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.
© (2008) COPYRIGHT Society of Photo-Optical Instrumentation Engineers (SPIE). Downloading of the abstract is permitted for personal use only.
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);

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