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Vibrational spectra and crystal structure of the di-amino acid peptide cyclo(L-Met-L-Met): Comparison of experimental data and DFT calculations

Vibrational spectra and crystal structure of the di-amino acid peptide cyclo(L-Met-L-Met): Comparison of experimental data and DFT calculations

Mendham, Andrew P., Potter, Brian S., Palmer, Rex A., Dines, Trevor J., Mitchell, John C., Withnall, Robert and Chowdhry, Babur Z. (2009) Vibrational spectra and crystal structure of the di-amino acid peptide cyclo(L-Met-L-Met): Comparison of experimental data and DFT calculations. Journal of Raman Spectroscopy, 41 (2). pp. 148-159. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:10.1002/jrs.2426)

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Abstract

Experimental Raman and FT-IR spectra of solid-state non-deuterated and N-deuterated samples of cyclo(L-Met-L-Met) are reported and discussed. The Raman and FT-IR results show characteristic amide I vibrations (Raman: 1649 cm-1, infrared: 1675 cm-1) for molecules exhibiting a cis amide conformation. A Raman band, assigned to the cis amide II vibrational mode, is observed at sim1493 cm-1 but no IR band is observed in this region. Cyclo(L-Met-L-Met) crystallises in the triclinic space group P1 with one molecule per unit cell. The overall shape of the diketopiperazine (DKP) ring displays a (slightly distorted) boat conformation. The crystal packing employs two strong hydrogen bonds, which traverse the entire crystal via translational repeats. B3-LYP/cc-pVDZ calculations of the structure of the molecule predict a boat conformation for the DKP ring, in agreement with the experimentally determined X-ray structure. Copyright © 2009 John Wiley & Sons, Ltd.

Item Type: Article
Additional Information: [1] Article first published online: 6 October 2009. [2] Published in print: February 2010. [3] Published as: Journal of Raman Spectroscopy, Volume 41, Issue 2, pages 148–159, February 2010. [4] The definitive version is available at www3.interscience.wiley.com.
Uncontrolled Keywords: cyclic di-amino acid peptides, X-ray structure, X-ray crystallography, ab initio calculations, vibrational spectra
Subjects: Q Science > QD Chemistry
Q Science > QC Physics
Faculty / Department / Research Group: Faculty of Engineering & Science > Department of Life & Sports Sciences
Related URLs:
Last Modified: 05 Dec 2016 14:39
Selected for GREAT 2016: None
Selected for GREAT 2017: None
Selected for GREAT 2018: None
URI: http://gala.gre.ac.uk/id/eprint/2078

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