Monothiodibenzoylmethane: Structural and vibrational assignments

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

Research output: Contribution to journalJournal articleResearchpeer-review

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.
Original languageEnglish
JournalVibrational Spectroscopy
Volume43
Issue number1
Pages (from-to)53-63
Number of pages11
ISSN0924-2031
Publication statusPublished - 2007

Keywords

  • Thioketones
  • beta-Thioxoketones
  • Infrared spectroscopy
  • Linear dichroism
  • Raman spectroscopy
  • Intramolecular hydrogen bonding
  • Density functional theory (DFT)

Cite this

Hansen, Bjarke Knud Vilster ; Gorski, Alexander ; Posokhov, Yevgen ; Duus, Fritz ; Hansen, Poul Erik ; Waluk, Jacek ; Spanget-Larsen, Jens. / Monothiodibenzoylmethane: Structural and vibrational assignments. In: Vibrational Spectroscopy. 2007 ; Vol. 43, No. 1. pp. 53-63.
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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",
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language = "English",
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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.

In: Vibrational Spectroscopy, Vol. 43, No. 1, 2007, p. 53-63.

Research output: Contribution to journalJournal articleResearchpeer-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 -