Kausar, Nighat, Alexander, Bruce D., Dines, Trevor J., Withnall, Robert and Chowdhry, Babur Z. (2009) Vibrational spectroscopy and DFT calculations of amino acid derivatives: N-acetyl-L-Asp and N-acetyl-L-Glu in the solid state. Journal of Raman Spectroscopy, 40 (6). pp. 670-678. ISSN 0377-0486 (Print), 1097-4555 (Online) (doi:10.1002/jrs.2180)

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Abstract

Experimental vibrational spectroscopic studies and density functional theory (DFT) calculations of the amino acid derivatives N-acetyl-L-Asp and N-acetyl-L-Glu have been undertaken. Raman and IR spectra have been measured in the solid state for both molecules. DFT simulations were conducted using the B3-LYP correlation functional and the cc-pVDZ basis set in order to determine their energy minimized/geometry optimized structures (based on a single isolated molecule in the gaseous state), and vibrational spectra were computed at the optimized geometry in each case. Normal coordinate calculations have provided vibrational assignments for fundamental modes, including their potential energy distributions. Significant differences are observed in the computed structures and in the vibrational spectra of N-acetyl-L-Asp and N-acetyl-L-Glu. The combination of experimental and calculated results provides an insight into the structural and vibrational spectroscopic properties of N-acetylated amino acid derivatives.

Item Type:	Article
Additional Information:	[1] Article first published online: 13 FEB 2009. [2] Published in print: June 2009. [3] Supporting information may be found in the online version of this article - see http://onlinelibrary.wiley.com/doi/10.1002/jrs.2180/suppinfo.
Uncontrolled Keywords:	Raman spectroscopy, FT-IR spectroscopy, spectral assignments, trans-conformation, N-acetyl-L-Asp/N-acetyl-L-Glu
Subjects:	Q Science > QD Chemistry
Faculty / School / Research Centre / Research Group:	Faculty of Engineering & Science > School of Science (SCI) Faculty of Education, Health & Human Sciences > School of Human Sciences (HUM)
Related URLs:	Publisher Organisation
Last Modified:	09 Oct 2021 04:46
URI:	http://gala.gre.ac.uk/id/eprint/7046

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