Vibrational spectroscopy and DFT calculations of di-amino acid peptides

alpha- and beta-N-acetyl-L-Asp-L-Glu in the solid state

Nighat Kausar, Bruce D. Alexander, Trevor J. Dines, Robert Withnall, Babur Z. Chowdhry

    Research output: Contribution to journalArticle

    5 Citations (Scopus)

    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. Copyright (C) 2009 John Wiley & Sons, Ltd.

    Original languageEnglish
    Pages (from-to)661-669
    Number of pages9
    JournalJournal of Raman Spectroscopy
    Volume40
    Issue number6
    DOIs
    Publication statusPublished - Jun 2009

    Keywords

    • Raman spectroscopy
    • FT-IR spectroscopy
    • spectral assignments
    • cis/trans conformation
    • DFT calculations
    • alpha- and beta-N-acetyl-Asp-L-Glu
    • ASPARTYL GLUTAMIC-ACID
    • CIRCULAR-DICHROISM
    • AQUEOUS-SOLUTION
    • CHEMICAL-SHIFTS
    • ACETYLASPARTYLGLUTAMATE
    • DIPEPTIDES
    • RAMAN
    • CONFORMATIONS
    • DENSITY
    • ALANINE

    Cite this

    Kausar, Nighat ; Alexander, Bruce D. ; Dines, Trevor J. ; Withnall, Robert ; Chowdhry, Babur Z. / Vibrational spectroscopy and DFT calculations of di-amino acid peptides : alpha- and beta-N-acetyl-L-Asp-L-Glu in the solid state. In: Journal of Raman Spectroscopy. 2009 ; Vol. 40, No. 6. pp. 661-669.
    @article{1bb6b149563a41cdb9febc0fa91d2400,
    title = "Vibrational spectroscopy and DFT calculations of di-amino acid peptides: alpha- and beta-N-acetyl-L-Asp-L-Glu in the solid state",
    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. Copyright (C) 2009 John Wiley & Sons, Ltd.",
    keywords = "Raman spectroscopy, FT-IR spectroscopy, spectral assignments, cis/trans conformation, DFT calculations, alpha- and beta-N-acetyl-Asp-L-Glu, ASPARTYL GLUTAMIC-ACID, CIRCULAR-DICHROISM, AQUEOUS-SOLUTION, CHEMICAL-SHIFTS, ACETYLASPARTYLGLUTAMATE, DIPEPTIDES, RAMAN, CONFORMATIONS, DENSITY, ALANINE",
    author = "Nighat Kausar and Alexander, {Bruce D.} and Dines, {Trevor J.} and Robert Withnall and Chowdhry, {Babur Z.}",
    year = "2009",
    month = "6",
    doi = "10.1002/jrs.2179",
    language = "English",
    volume = "40",
    pages = "661--669",
    journal = "Journal of Raman Spectroscopy",
    issn = "0377-0486",
    publisher = "Wiley",
    number = "6",

    }

    Vibrational spectroscopy and DFT calculations of di-amino acid peptides : alpha- and beta-N-acetyl-L-Asp-L-Glu in the solid state. / Kausar, Nighat; Alexander, Bruce D.; Dines, Trevor J.; Withnall, Robert; Chowdhry, Babur Z.

    In: Journal of Raman Spectroscopy, Vol. 40, No. 6, 06.2009, p. 661-669.

    Research output: Contribution to journalArticle

    TY - JOUR

    T1 - Vibrational spectroscopy and DFT calculations of di-amino acid peptides

    T2 - alpha- and beta-N-acetyl-L-Asp-L-Glu in the solid state

    AU - Kausar, Nighat

    AU - Alexander, Bruce D.

    AU - Dines, Trevor J.

    AU - Withnall, Robert

    AU - Chowdhry, Babur Z.

    PY - 2009/6

    Y1 - 2009/6

    N2 - 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. Copyright (C) 2009 John Wiley & Sons, Ltd.

    AB - 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. Copyright (C) 2009 John Wiley & Sons, Ltd.

    KW - Raman spectroscopy

    KW - FT-IR spectroscopy

    KW - spectral assignments

    KW - cis/trans conformation

    KW - DFT calculations

    KW - alpha- and beta-N-acetyl-Asp-L-Glu

    KW - ASPARTYL GLUTAMIC-ACID

    KW - CIRCULAR-DICHROISM

    KW - AQUEOUS-SOLUTION

    KW - CHEMICAL-SHIFTS

    KW - ACETYLASPARTYLGLUTAMATE

    KW - DIPEPTIDES

    KW - RAMAN

    KW - CONFORMATIONS

    KW - DENSITY

    KW - ALANINE

    U2 - 10.1002/jrs.2179

    DO - 10.1002/jrs.2179

    M3 - Article

    VL - 40

    SP - 661

    EP - 669

    JO - Journal of Raman Spectroscopy

    JF - Journal of Raman Spectroscopy

    SN - 0377-0486

    IS - 6

    ER -