Monothiodibenzoylmethane: Structural and vibrational assignments

Bjarke Knud Vilster Hansen, Alexander Gorski, Yevgen Posokhov, Fritz Duus, Poul Erik Hansen, Jacek Waluk, Jens Spanget-Larsen

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

The vibrational structure of the title compound (1,3-diphenyl-3-thioxopropane-1-one, TDBM) was studied by a variety of experimental and theoretical methods. The stable ground state configuration of TDBM was investigated by IR absorption measurements in different media, by LD polarization spectroscopy of samples partially aligned in a stretched polymer matrix, and by Raman spectroscopy. The investigation of the metastable photoproduct of TDBM was based on the previously published spectrum of the product trapped in argon matrix (Posokhov et al., Chem. Phys. Lett. 350 (2001) 502). The observed vibrational spectra were compared with theoretical transitions obtained with B3LYP/cc-pVTZ density functional theory (DFT). The results leave no doubt that the stable ground state configuration of TDBM corresponds to the intramolecularly hydrogen bonded enol form (e-CCC), and that the photoproduct corresponds to an “open”, non-chelated enethiol form (t-TCC), thereby supporting the previous conclusions by Posokhov et al. No obvious indications of the contribution of other forms to the observed spectra could be found.
OriginalsprogEngelsk
TidsskriftVibrational Spectroscopy
Vol/bind43
Udgave nummer1
Sider (fra-til)53-63
Antal sider11
ISSN0924-2031
StatusUdgivet - 2007

Emneord

    Citer dette

    Hansen, Bjarke Knud Vilster ; Gorski, Alexander ; Posokhov, Yevgen ; Duus, Fritz ; Hansen, Poul Erik ; Waluk, Jacek ; Spanget-Larsen, Jens. / Monothiodibenzoylmethane: Structural and vibrational assignments. I: Vibrational Spectroscopy. 2007 ; Bind 43, Nr. 1. s. 53-63.
    @article{62a530209a6c11db86ab000ea68e967b,
    title = "Monothiodibenzoylmethane: Structural and vibrational assignments",
    abstract = "The vibrational structure of the title compound (1,3-diphenyl-3-thioxopropane-1-one, TDBM) was studied by a variety of experimental and theoretical methods. The stable ground state configuration of TDBM was investigated by IR absorption measurements in different media, by LD polarization spectroscopy of samples partially aligned in a stretched polymer matrix, and by Raman spectroscopy. The investigation of the metastable photoproduct of TDBM was based on the previously published spectrum of the product trapped in argon matrix (Posokhov et al., Chem. Phys. Lett. 350 (2001) 502). The observed vibrational spectra were compared with theoretical transitions obtained with B3LYP/cc-pVTZ density functional theory (DFT). The results leave no doubt that the stable ground state configuration of TDBM corresponds to the intramolecularly hydrogen bonded enol form (e-CCC), and that the photoproduct corresponds to an “open”, non-chelated enethiol form (t-TCC), thereby supporting the previous conclusions by Posokhov et al. No obvious indications of the contribution of other forms to the observed spectra could be found.",
    keywords = "Thioketones, beta-Thioxoketones, Infrared spectroscopy, Linear dichroism, Raman spectroscopy, Intramolecular hydrogen bonding, Density functional theory (DFT)",
    author = "Hansen, {Bjarke Knud Vilster} and Alexander Gorski and Yevgen Posokhov and Fritz Duus and Hansen, {Poul Erik} and Jacek Waluk and Jens Spanget-Larsen",
    year = "2007",
    language = "English",
    volume = "43",
    pages = "53--63",
    journal = "Vibrational Spectroscopy",
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    Monothiodibenzoylmethane: Structural and vibrational assignments. / Hansen, Bjarke Knud Vilster; Gorski, Alexander; Posokhov, Yevgen; Duus, Fritz; Hansen, Poul Erik; Waluk, Jacek; Spanget-Larsen, Jens.

    I: Vibrational Spectroscopy, Bind 43, Nr. 1, 2007, s. 53-63.

    Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

    TY - JOUR

    T1 - Monothiodibenzoylmethane: Structural and vibrational assignments

    AU - Hansen, Bjarke Knud Vilster

    AU - Gorski, Alexander

    AU - Posokhov, Yevgen

    AU - Duus, Fritz

    AU - Hansen, Poul Erik

    AU - Waluk, Jacek

    AU - Spanget-Larsen, Jens

    PY - 2007

    Y1 - 2007

    N2 - The vibrational structure of the title compound (1,3-diphenyl-3-thioxopropane-1-one, TDBM) was studied by a variety of experimental and theoretical methods. The stable ground state configuration of TDBM was investigated by IR absorption measurements in different media, by LD polarization spectroscopy of samples partially aligned in a stretched polymer matrix, and by Raman spectroscopy. The investigation of the metastable photoproduct of TDBM was based on the previously published spectrum of the product trapped in argon matrix (Posokhov et al., Chem. Phys. Lett. 350 (2001) 502). The observed vibrational spectra were compared with theoretical transitions obtained with B3LYP/cc-pVTZ density functional theory (DFT). The results leave no doubt that the stable ground state configuration of TDBM corresponds to the intramolecularly hydrogen bonded enol form (e-CCC), and that the photoproduct corresponds to an “open”, non-chelated enethiol form (t-TCC), thereby supporting the previous conclusions by Posokhov et al. No obvious indications of the contribution of other forms to the observed spectra could be found.

    AB - The vibrational structure of the title compound (1,3-diphenyl-3-thioxopropane-1-one, TDBM) was studied by a variety of experimental and theoretical methods. The stable ground state configuration of TDBM was investigated by IR absorption measurements in different media, by LD polarization spectroscopy of samples partially aligned in a stretched polymer matrix, and by Raman spectroscopy. The investigation of the metastable photoproduct of TDBM was based on the previously published spectrum of the product trapped in argon matrix (Posokhov et al., Chem. Phys. Lett. 350 (2001) 502). The observed vibrational spectra were compared with theoretical transitions obtained with B3LYP/cc-pVTZ density functional theory (DFT). The results leave no doubt that the stable ground state configuration of TDBM corresponds to the intramolecularly hydrogen bonded enol form (e-CCC), and that the photoproduct corresponds to an “open”, non-chelated enethiol form (t-TCC), thereby supporting the previous conclusions by Posokhov et al. No obvious indications of the contribution of other forms to the observed spectra could be found.

    KW - Thioketones

    KW - beta-Thioxoketones

    KW - Infrared spectroscopy

    KW - Linear dichroism

    KW - Raman spectroscopy

    KW - Intramolecular hydrogen bonding

    KW - Density functional theory (DFT)

    M3 - Journal article

    VL - 43

    SP - 53

    EP - 63

    JO - Vibrational Spectroscopy

    JF - Vibrational Spectroscopy

    SN - 0924-2031

    IS - 1

    ER -