Kausar, Nighat, Dines, Trevor J., Chowdhry, Babur Z. and Alexander, Bruce D. (2009) Vibrational spectroscopy and DFT calculations of the di-amino acid peptide L-aspartyl-L-glutamic acid in the zwitterionic state. Physical Chemistry Chemical Physics, 11 (30). pp. 6389-6400. ISSN 1463-9076 (Print), 1463-9084 (Online) (doi:https://doi.org/10.1039/b903131f)

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Abstract

Solid state IR and Raman as well as aqueous solution state Raman spectra are reported for the linear di-amino acid peptide L-aspartyl-L-glutamic acid (L-Asp-L-Glu); the solution state Raman spectrum has also been obtained for the N,O-deuterated derivative. SCF-DFT calculations at the B3-LYP/cc-pVDZ level established that the structure and vibrational spectra of L-Asp-L-Glu can be interpreted using a model of the peptide with ten hydrogen-bonded water molecules, in conjunction with the conductor-like polarizable continuum solvation method. The DFT calculations resulted in the computation of a stable zwitterionic structure, which displays trans-amide conformation. The vibrational spectra were computed at the optimised molecular geometry, enabling normal coordinate analysis, which yielded satisfactory agreement with the experimental IR and Raman data. Computed potential energy distributions of the normal modes provided detailed vibrational assignments.

Item Type:	Article
Additional Information:	[1] First published online: 11 June 2009. First published in print: 14 August 2009. [2] Published as: Physical Chemistry Chemical Physics, August 14 2009, Issue 30, pp. 6389-6400. [3] Electronic supplementary information (ESI) available: Listing of all computed interbond angles and dihedral angles (Table S1); symmetryadapted internal coordinates (Table S2). See DOI: 10.1039/b903131f.
Uncontrolled Keywords:	IR, Raman spectra, L-aspartyl-L-glutamic acid, DFT, dipeptides
Subjects:	Q Science > QD Chemistry R Medicine > RM Therapeutics. Pharmacology
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/2068

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