Conformational analysis of p-terphenyl by vibrational spectroscopy and density functional theory calculations

K. Honda, Yukio Furukawa

    Research output: Contribution to journalArticle

    26 Citations (Scopus)

    Abstract

    The structures, vibrational frequencies, and infrared and Raman intensities of p-terphenyl have been calculated by the density functional theory method at the B3LYP/6-311+G** level. On the basis of the results, the infrared and Raman spectra of p-terphenyl in solution and in the melt have been analyzed. The observed spectra have been attributed to two stable rotational isomers around the inter-ring CC bonds: a helical conformer (D2 symmetry) and an alternately twisted conformer (C2h symmetry). These two isomers coexist in solution and in the melt. The 518-cm-1 infrared band and the 375-cm-1 Raman band of the helical conformer are correlated with the 483-cm-1 infrared band and the 329-cm-1 Raman band of the twisted conformer, respectively. All of these bands have been assigned to the mixtures of out-of-plane boat deformations and in-plane rotational displacements. The frequencies of these modes are sensitive to the conformation of p-terphenyl.

    Original languageEnglish
    Pages (from-to)11-19
    Number of pages9
    JournalJournal of Molecular Structure
    Volume735-736
    Issue numberSPEC. ISS.
    DOIs
    Publication statusPublished - 2005 Feb 14

    Fingerprint

    Vibrational spectroscopy
    terphenyls
    Density functional theory
    Spectrum Analysis
    density functional theory
    Infrared radiation
    Ships
    Isomers
    spectroscopy
    isomers
    Boats
    Vibrational spectra
    Conformations
    boats
    Raman scattering
    symmetry
    infrared spectra
    Raman spectra
    rings

    Keywords

    • Conformation
    • Density functional theory calculations
    • p-Terphenyl
    • Vibrational spectroscopy

    ASJC Scopus subject areas

    • Structural Biology
    • Organic Chemistry
    • Physical and Theoretical Chemistry
    • Spectroscopy
    • Atomic and Molecular Physics, and Optics
    • Materials Science (miscellaneous)

    Cite this

    Conformational analysis of p-terphenyl by vibrational spectroscopy and density functional theory calculations. / Honda, K.; Furukawa, Yukio.

    In: Journal of Molecular Structure, Vol. 735-736, No. SPEC. ISS., 14.02.2005, p. 11-19.

    Research output: Contribution to journalArticle

    @article{fe78aa89860c47cd9889da496aafa8cc,
    title = "Conformational analysis of p-terphenyl by vibrational spectroscopy and density functional theory calculations",
    abstract = "The structures, vibrational frequencies, and infrared and Raman intensities of p-terphenyl have been calculated by the density functional theory method at the B3LYP/6-311+G** level. On the basis of the results, the infrared and Raman spectra of p-terphenyl in solution and in the melt have been analyzed. The observed spectra have been attributed to two stable rotational isomers around the inter-ring CC bonds: a helical conformer (D2 symmetry) and an alternately twisted conformer (C2h symmetry). These two isomers coexist in solution and in the melt. The 518-cm-1 infrared band and the 375-cm-1 Raman band of the helical conformer are correlated with the 483-cm-1 infrared band and the 329-cm-1 Raman band of the twisted conformer, respectively. All of these bands have been assigned to the mixtures of out-of-plane boat deformations and in-plane rotational displacements. The frequencies of these modes are sensitive to the conformation of p-terphenyl.",
    keywords = "Conformation, Density functional theory calculations, p-Terphenyl, Vibrational spectroscopy",
    author = "K. Honda and Yukio Furukawa",
    year = "2005",
    month = "2",
    day = "14",
    doi = "10.1016/j.molstruc.2004.11.019",
    language = "English",
    volume = "735-736",
    pages = "11--19",
    journal = "Journal of Molecular Structure",
    issn = "0022-2860",
    publisher = "Elsevier",
    number = "SPEC. ISS.",

    }

    TY - JOUR

    T1 - Conformational analysis of p-terphenyl by vibrational spectroscopy and density functional theory calculations

    AU - Honda, K.

    AU - Furukawa, Yukio

    PY - 2005/2/14

    Y1 - 2005/2/14

    N2 - The structures, vibrational frequencies, and infrared and Raman intensities of p-terphenyl have been calculated by the density functional theory method at the B3LYP/6-311+G** level. On the basis of the results, the infrared and Raman spectra of p-terphenyl in solution and in the melt have been analyzed. The observed spectra have been attributed to two stable rotational isomers around the inter-ring CC bonds: a helical conformer (D2 symmetry) and an alternately twisted conformer (C2h symmetry). These two isomers coexist in solution and in the melt. The 518-cm-1 infrared band and the 375-cm-1 Raman band of the helical conformer are correlated with the 483-cm-1 infrared band and the 329-cm-1 Raman band of the twisted conformer, respectively. All of these bands have been assigned to the mixtures of out-of-plane boat deformations and in-plane rotational displacements. The frequencies of these modes are sensitive to the conformation of p-terphenyl.

    AB - The structures, vibrational frequencies, and infrared and Raman intensities of p-terphenyl have been calculated by the density functional theory method at the B3LYP/6-311+G** level. On the basis of the results, the infrared and Raman spectra of p-terphenyl in solution and in the melt have been analyzed. The observed spectra have been attributed to two stable rotational isomers around the inter-ring CC bonds: a helical conformer (D2 symmetry) and an alternately twisted conformer (C2h symmetry). These two isomers coexist in solution and in the melt. The 518-cm-1 infrared band and the 375-cm-1 Raman band of the helical conformer are correlated with the 483-cm-1 infrared band and the 329-cm-1 Raman band of the twisted conformer, respectively. All of these bands have been assigned to the mixtures of out-of-plane boat deformations and in-plane rotational displacements. The frequencies of these modes are sensitive to the conformation of p-terphenyl.

    KW - Conformation

    KW - Density functional theory calculations

    KW - p-Terphenyl

    KW - Vibrational spectroscopy

    UR - http://www.scopus.com/inward/record.url?scp=12344304218&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=12344304218&partnerID=8YFLogxK

    U2 - 10.1016/j.molstruc.2004.11.019

    DO - 10.1016/j.molstruc.2004.11.019

    M3 - Article

    AN - SCOPUS:12344304218

    VL - 735-736

    SP - 11

    EP - 19

    JO - Journal of Molecular Structure

    JF - Journal of Molecular Structure

    SN - 0022-2860

    IS - SPEC. ISS.

    ER -