𝔖 Bobbio Scriptorium
✦   LIBER   ✦

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

✍ Scribed by Nighat Kausar; Bruce D. Alexander; Trevor J. Dines; Robert Withnall; Babur Z. Chowdhry

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
299 KB
Volume
40
Category
Article
ISSN
0377-0486

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Experimental vibrational spectroscopic studies and density functional theory (DFT) calculations of the di‐amino acid peptide derivatives α‐ and β‐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 α‐ and β‐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. Copyright © 2009 John Wiley & Sons, Ltd.

📜 SIMILAR VOLUMES

Vibrational spectroscopy and DFT calcula
Vibrational spectroscopy and DFT calculations of amino acid derivatives: N-acetyl-L-Asp and N-acetyl-L-Glu in the solid state
✍ Nighat Kausar; Bruce D. Alexander; Trevor J. Dines; Robert Withnall; Babur Z. Ch 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 301 KB 👁 1 views

## 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 we

α,β-Dehydro-amino acid residues in the d
α,β-Dehydro-amino acid residues in the design of peptide structures: Synthesis, crystal structure, and molecular conformation of two homologous peptides—N-Ac-Dehydro-Phe-L-Leu-OCH3 and N-Ac-Dehydro-Phe-NorVal-OCH3
✍ Pushkar Sharma; Punit Narula; Tej P. Singh 📂 Article 📅 1994 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 470 KB 👁 1 views

The dehydro-residue containing peptides N-Ac-dehydro-Phe-L-Leu-OCH3 ( I ) and N-Acdehydro-Phe-NorVal-OCH, (11) were synthesized by the usual workup procedures. The peptides crystallize from their solutions in methanol in space group P6,: ( I ) a = b = 12.528(2) A, c = 21.653(5) A; (11) a = b = 12.53