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Proceedings Paper

Experimental and computational investigations of the THz spectra of dipeptide nanotubes
Author(s): K. M. Siegrist; C. Pfefferkorn; A. Schwarzkopf; V. B. Podobedov; D. F Plusquellic
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Paper 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.

Paper Details

Date Published: 3 March 2008
PDF: 11 pages
Proc. SPIE 6853, Biomedical Optical Spectroscopy, 685302 (3 March 2008); doi: 10.1117/12.780580
Show Author Affiliations
K. M. Siegrist, Univ. of Maryland (United States)
C. Pfefferkorn, National Institute of Standards and Technology (United States)
A. Schwarzkopf, National Institute of Standards and Technology (United States)
V. B. Podobedov, National Institute of Standards and Technology (United States)
D. F Plusquellic, National Institute of Standards and Technology (United States)

Published in SPIE Proceedings Vol. 6853:
Biomedical Optical Spectroscopy
Anita Mahadevan-Jansen; Robert R. Alfano; Alvin Katz; Wolfgang Petrich, Editor(s)

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