Intramolecular hydrogen bonding

Spectroscopic and theoretical studies of vibrational transitions in dibenzoylmethane enol

Bjarke Knud Vilster Hansen, Morten Winther, Jens Spanget-Larsen

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

The vibrational structure of the title compound (DBM) was investigated by FTIR spectroscopy in liquid solutions, by FTIR linear dichroism (LD) measurements, and by Raman spectroscopy. The results were supported by the application of theoretical model calculations and analyzed with particular attention to the possible origin of the broad, very strong, and irregularly shaped absorbance band observed in the 1700-1400 cm-1 region. The orientation factors derived from the observed LD data indicate that rotational dynamics of the phenyl groups do not contribute significantly to the broadening of the band. The position of the two sharp Evans transmission windows near 1580 and 1500 cm-1 is unaffected by deuteration of the reactive protons in DBM. The transmissions coincide with prominent peaks in the Raman spectrum and can be assigned to combinations of phenylic modes (9a, 18a) with low IR intensity, but large Raman scattering activity.
OriginalsprogEngelsk
TidsskriftJournal of Molecular Spectroscopy
Vol/bind790
Sider (fra-til)74-79
ISSN0022-2852
StatusUdgivet - 2006

Bibliografisk note

Abstract published in the electronic newsletter PSOS:
http://www.rub.ruc.dk/dis/chem/psos/2006/dbm.html

Citer dette

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title = "Intramolecular hydrogen bonding: Spectroscopic and theoretical studies of vibrational transitions in dibenzoylmethane enol",
abstract = "The vibrational structure of the title compound (DBM) was investigated by FTIR spectroscopy in liquid solutions, by FTIR linear dichroism (LD) measurements, and by Raman spectroscopy. The results were supported by the application of theoretical model calculations and analyzed with particular attention to the possible origin of the broad, very strong, and irregularly shaped absorbance band observed in the 1700-1400 cm-1 region. The orientation factors derived from the observed LD data indicate that rotational dynamics of the phenyl groups do not contribute significantly to the broadening of the band. The position of the two sharp Evans transmission windows near 1580 and 1500 cm-1 is unaffected by deuteration of the reactive protons in DBM. The transmissions coincide with prominent peaks in the Raman spectrum and can be assigned to combinations of phenylic modes (9a, 18a) with low IR intensity, but large Raman scattering activity.",
keywords = "beta-Diketones, Intramolecular hydrogen bonding, Molecular vibrations, Infrared spectroscopy, Linear dichroism, Raman spectroscopy, Anharmonic effects, Evans transmissions",
author = "Hansen, {Bjarke Knud Vilster} and Morten Winther and Jens Spanget-Larsen",
note = "Abstract published in the electronic newsletter PSOS: http://www.rub.ruc.dk/dis/chem/psos/2006/dbm.html",
year = "2006",
language = "English",
volume = "790",
pages = "74--79",
journal = "Journal of Molecular Spectroscopy",
issn = "0022-2852",
publisher = "Academic Press",

}

Intramolecular hydrogen bonding : Spectroscopic and theoretical studies of vibrational transitions in dibenzoylmethane enol. / Hansen, Bjarke Knud Vilster; Winther, Morten; Spanget-Larsen, Jens.

I: Journal of Molecular Spectroscopy, Bind 790, 2006, s. 74-79.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Intramolecular hydrogen bonding

T2 - Spectroscopic and theoretical studies of vibrational transitions in dibenzoylmethane enol

AU - Hansen, Bjarke Knud Vilster

AU - Winther, Morten

AU - Spanget-Larsen, Jens

N1 - Abstract published in the electronic newsletter PSOS: http://www.rub.ruc.dk/dis/chem/psos/2006/dbm.html

PY - 2006

Y1 - 2006

N2 - The vibrational structure of the title compound (DBM) was investigated by FTIR spectroscopy in liquid solutions, by FTIR linear dichroism (LD) measurements, and by Raman spectroscopy. The results were supported by the application of theoretical model calculations and analyzed with particular attention to the possible origin of the broad, very strong, and irregularly shaped absorbance band observed in the 1700-1400 cm-1 region. The orientation factors derived from the observed LD data indicate that rotational dynamics of the phenyl groups do not contribute significantly to the broadening of the band. The position of the two sharp Evans transmission windows near 1580 and 1500 cm-1 is unaffected by deuteration of the reactive protons in DBM. The transmissions coincide with prominent peaks in the Raman spectrum and can be assigned to combinations of phenylic modes (9a, 18a) with low IR intensity, but large Raman scattering activity.

AB - The vibrational structure of the title compound (DBM) was investigated by FTIR spectroscopy in liquid solutions, by FTIR linear dichroism (LD) measurements, and by Raman spectroscopy. The results were supported by the application of theoretical model calculations and analyzed with particular attention to the possible origin of the broad, very strong, and irregularly shaped absorbance band observed in the 1700-1400 cm-1 region. The orientation factors derived from the observed LD data indicate that rotational dynamics of the phenyl groups do not contribute significantly to the broadening of the band. The position of the two sharp Evans transmission windows near 1580 and 1500 cm-1 is unaffected by deuteration of the reactive protons in DBM. The transmissions coincide with prominent peaks in the Raman spectrum and can be assigned to combinations of phenylic modes (9a, 18a) with low IR intensity, but large Raman scattering activity.

KW - beta-Diketones

KW - Intramolecular hydrogen bonding

KW - Molecular vibrations

KW - Infrared spectroscopy

KW - Linear dichroism

KW - Raman spectroscopy

KW - Anharmonic effects

KW - Evans transmissions

M3 - Journal article

VL - 790

SP - 74

EP - 79

JO - Journal of Molecular Spectroscopy

JF - Journal of Molecular Spectroscopy

SN - 0022-2852

ER -