The vibrational structure of dibenzo-p-dioxin

IR linear dichroism, Raman spectroscopy, and quantum chemical calculations

Troels Kongsgaard Eriksen, Bjarke Knud Vilster Hansen, Jens Spanget-Larsen

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

Resumé

The title compound (DD) was investigated by IR and Raman spectroscopy, including FTIR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The observed IR and Raman wavenumbers, IR polarization directions, and relative intensities were generally well reproduced by the results of a harmonic analysis based on B3LYP/cc-pVTZ density functional theory (DFT). The combined experimental and theoretical results led to proposal of a nearly complete assignment of the fundamental vibrational transitions of DD, involving reassignment of several transitions. The results are consistent with the assumption of molecular D2h symmetry, thereby supporting the conclusion reached earlier by Gastilovich and coworkers.
OriginalsprogEngelsk
TidsskriftPolish Journal of Chemistry
Vol/bind82
Udgave nummer4
Sider (fra-til)921-934
Antal sider14
ISSN0137-5083
StatusUdgivet - 2008

Bibliografisk note

Invited paper.

Citer dette

Eriksen, Troels Kongsgaard ; Hansen, Bjarke Knud Vilster ; Spanget-Larsen, Jens. / The vibrational structure of dibenzo-p-dioxin : IR linear dichroism, Raman spectroscopy, and quantum chemical calculations. I: Polish Journal of Chemistry. 2008 ; Bind 82, Nr. 4. s. 921-934.
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title = "The vibrational structure of dibenzo-p-dioxin: IR linear dichroism, Raman spectroscopy, and quantum chemical calculations",
abstract = "The title compound (DD) was investigated by IR and Raman spectroscopy, including FTIR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The observed IR and Raman wavenumbers, IR polarization directions, and relative intensities were generally well reproduced by the results of a harmonic analysis based on B3LYP/cc-pVTZ density functional theory (DFT). The combined experimental and theoretical results led to proposal of a nearly complete assignment of the fundamental vibrational transitions of DD, involving reassignment of several transitions. The results are consistent with the assumption of molecular D2h symmetry, thereby supporting the conclusion reached earlier by Gastilovich and coworkers.",
keywords = "dioxins, vibrational transitions, infrared spectroscopy, Raman spectroscopy, linear dichroism, polarization directions, density functional theory",
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note = "Invited paper.",
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Eriksen, TK, Hansen, BKV & Spanget-Larsen, J 2008, 'The vibrational structure of dibenzo-p-dioxin: IR linear dichroism, Raman spectroscopy, and quantum chemical calculations', Polish Journal of Chemistry, bind 82, nr. 4, s. 921-934.

The vibrational structure of dibenzo-p-dioxin : IR linear dichroism, Raman spectroscopy, and quantum chemical calculations. / Eriksen, Troels Kongsgaard; Hansen, Bjarke Knud Vilster; Spanget-Larsen, Jens.

I: Polish Journal of Chemistry, Bind 82, Nr. 4, 2008, s. 921-934.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

TY - JOUR

T1 - The vibrational structure of dibenzo-p-dioxin

T2 - IR linear dichroism, Raman spectroscopy, and quantum chemical calculations

AU - Eriksen, Troels Kongsgaard

AU - Hansen, Bjarke Knud Vilster

AU - Spanget-Larsen, Jens

N1 - Invited paper.

PY - 2008

Y1 - 2008

N2 - The title compound (DD) was investigated by IR and Raman spectroscopy, including FTIR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The observed IR and Raman wavenumbers, IR polarization directions, and relative intensities were generally well reproduced by the results of a harmonic analysis based on B3LYP/cc-pVTZ density functional theory (DFT). The combined experimental and theoretical results led to proposal of a nearly complete assignment of the fundamental vibrational transitions of DD, involving reassignment of several transitions. The results are consistent with the assumption of molecular D2h symmetry, thereby supporting the conclusion reached earlier by Gastilovich and coworkers.

AB - The title compound (DD) was investigated by IR and Raman spectroscopy, including FTIR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The observed IR and Raman wavenumbers, IR polarization directions, and relative intensities were generally well reproduced by the results of a harmonic analysis based on B3LYP/cc-pVTZ density functional theory (DFT). The combined experimental and theoretical results led to proposal of a nearly complete assignment of the fundamental vibrational transitions of DD, involving reassignment of several transitions. The results are consistent with the assumption of molecular D2h symmetry, thereby supporting the conclusion reached earlier by Gastilovich and coworkers.

KW - dioxins

KW - vibrational transitions

KW - infrared spectroscopy

KW - Raman spectroscopy

KW - linear dichroism

KW - polarization directions

KW - density functional theory

M3 - Journal article

VL - 82

SP - 921

EP - 934

JO - Polish Journal of Chemistry

JF - Polish Journal of Chemistry

SN - 0137-5083

IS - 4

ER -

Eriksen TK, Hansen BKV, Spanget-Larsen J. The vibrational structure of dibenzo-p-dioxin: IR linear dichroism, Raman spectroscopy, and quantum chemical calculations. Polish Journal of Chemistry. 2008;82(4):921-934.

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