Vacuum UV Polarization Spectroscopy of p-Terphenyl

Duy Duc Nguyen, Nykola Clare Jones, Søren Vrønning Hoffmann, Jens Spanget-Larsen

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

p-Terphenyl is used as acomponent in a variety of optical devices. In this investigation, theelectronic transitions of p-terphenylare investigated by synchrotron radiation linear dichroism (SRLD) spectroscopyin the range 30000 – 58000 cm–1 (330 – 170 nm) on molecular samplesaligned in stretched polyethylene, thereby extending the region investigated bypolarization spectroscopy into the vacuum UV. The resulting partial absorbancecurves reveal that the vacuum UV band system with a maximum at 55000 cm–1(180 nm) is predominantly short axis-polarized. This result is of interest inthe optical applications of p-terphenyl,for example as a wavelength shifter. The observed polarization spectra arecompared with the results of quantum chemical model calculations. Convoluted versions of thetransitions predicted with the semiempirical ZINDOmethod and with the long range-corrected time-dependent density functional theory(TD–DFT) procedures TD–CAM-B3LYP, TD–LC-wPBE, and TD–wB97XD are insimilar qualitative agreement with the observed partial absorbance curvesthroughout the investigated spectral regions, while TD–B3LYP fails to predictqualitatively the spectrum of p-terphenylin the region above 40000 cm–1 (250 nm).
OriginalsprogEngelsk
TidsskriftThe Journal of Physical Chemistry Part A
Vol/bind122
Udgave nummer1
Sider (fra-til)184-191
Antal sider8
ISSN1089-5639
DOI
StatusUdgivet - 11 jan. 2018

Citer dette

Nguyen, Duy Duc ; Clare Jones, Nykola ; Hoffmann, Søren Vrønning ; Spanget-Larsen, Jens. / Vacuum UV Polarization Spectroscopy of p-Terphenyl. I: The Journal of Physical Chemistry Part A. 2018 ; Bind 122, Nr. 1. s. 184-191.
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title = "Vacuum UV Polarization Spectroscopy of p-Terphenyl",
abstract = "p-Terphenyl is used as acomponent in a variety of optical devices. In this investigation, theelectronic transitions of p-terphenylare investigated by synchrotron radiation linear dichroism (SRLD) spectroscopyin the range 30000 – 58000 cm–1 (330 – 170 nm) on molecular samplesaligned in stretched polyethylene, thereby extending the region investigated bypolarization spectroscopy into the vacuum UV. The resulting partial absorbancecurves reveal that the vacuum UV band system with a maximum at 55000 cm–1(180 nm) is predominantly short axis-polarized. This result is of interest inthe optical applications of p-terphenyl,for example as a wavelength shifter. The observed polarization spectra arecompared with the results of quantum chemical model calculations. Convoluted versions of thetransitions predicted with the semiempirical ZINDOmethod and with the long range-corrected time-dependent density functional theory(TD–DFT) procedures TD–CAM-B3LYP, TD–LC-wPBE, and TD–wB97XD are insimilar qualitative agreement with the observed partial absorbance curvesthroughout the investigated spectral regions, while TD–B3LYP fails to predictqualitatively the spectrum of p-terphenylin the region above 40000 cm–1 (250 nm).",
author = "Nguyen, {Duy Duc} and {Clare Jones}, Nykola and Hoffmann, {S{\o}ren Vr{\o}nning} and Jens Spanget-Larsen",
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Vacuum UV Polarization Spectroscopy of p-Terphenyl. / Nguyen, Duy Duc; Clare Jones, Nykola; Hoffmann, Søren Vrønning; Spanget-Larsen, Jens.

I: The Journal of Physical Chemistry Part A, Bind 122, Nr. 1, 11.01.2018, s. 184-191.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Vacuum UV Polarization Spectroscopy of p-Terphenyl

AU - Nguyen, Duy Duc

AU - Clare Jones, Nykola

AU - Hoffmann, Søren Vrønning

AU - Spanget-Larsen, Jens

PY - 2018/1/11

Y1 - 2018/1/11

N2 - p-Terphenyl is used as acomponent in a variety of optical devices. In this investigation, theelectronic transitions of p-terphenylare investigated by synchrotron radiation linear dichroism (SRLD) spectroscopyin the range 30000 – 58000 cm–1 (330 – 170 nm) on molecular samplesaligned in stretched polyethylene, thereby extending the region investigated bypolarization spectroscopy into the vacuum UV. The resulting partial absorbancecurves reveal that the vacuum UV band system with a maximum at 55000 cm–1(180 nm) is predominantly short axis-polarized. This result is of interest inthe optical applications of p-terphenyl,for example as a wavelength shifter. The observed polarization spectra arecompared with the results of quantum chemical model calculations. Convoluted versions of thetransitions predicted with the semiempirical ZINDOmethod and with the long range-corrected time-dependent density functional theory(TD–DFT) procedures TD–CAM-B3LYP, TD–LC-wPBE, and TD–wB97XD are insimilar qualitative agreement with the observed partial absorbance curvesthroughout the investigated spectral regions, while TD–B3LYP fails to predictqualitatively the spectrum of p-terphenylin the region above 40000 cm–1 (250 nm).

AB - p-Terphenyl is used as acomponent in a variety of optical devices. In this investigation, theelectronic transitions of p-terphenylare investigated by synchrotron radiation linear dichroism (SRLD) spectroscopyin the range 30000 – 58000 cm–1 (330 – 170 nm) on molecular samplesaligned in stretched polyethylene, thereby extending the region investigated bypolarization spectroscopy into the vacuum UV. The resulting partial absorbancecurves reveal that the vacuum UV band system with a maximum at 55000 cm–1(180 nm) is predominantly short axis-polarized. This result is of interest inthe optical applications of p-terphenyl,for example as a wavelength shifter. The observed polarization spectra arecompared with the results of quantum chemical model calculations. Convoluted versions of thetransitions predicted with the semiempirical ZINDOmethod and with the long range-corrected time-dependent density functional theory(TD–DFT) procedures TD–CAM-B3LYP, TD–LC-wPBE, and TD–wB97XD are insimilar qualitative agreement with the observed partial absorbance curvesthroughout the investigated spectral regions, while TD–B3LYP fails to predictqualitatively the spectrum of p-terphenylin the region above 40000 cm–1 (250 nm).

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DO - 10.1021/acs.jpca.7b10442

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VL - 122

SP - 184

EP - 191

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

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