Vibrational spectroscopy and DFT calculations of di-amino acid peptides: α- and β-N-acetyl-L-Asp-L-Glu in the solid state

Kausar, Nighat, Alexander, Bruce D., Dines, Trevor J., Withnall, Robert and Chowdhry, Babur Z. (2009) Vibrational spectroscopy and DFT calculations of di-amino acid peptides: α- and β-N-acetyl-L-Asp-L-Glu in the solid state. Journal of Raman Spectroscopy, 40 (6). pp. 661-669. ISSN 0377-0486 (print), 1097-4555 (electronic)

Abstract

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

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