Electronic states of 1,4-bis(phenylethynyl)benzene

A synchrotron radiation linear dichroism investigation

Duy Duc Nguyen, Nykola C. Jones, Søren V. Hoffmann, Signe H. Andersen, Peter W. Thulstrup, Jens Spanget-Larsen

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

The electronic transitions of 1,4-bis(phenylethynyl)benzene (BPEB) were investigated by UV synchrotron radiation linear dichroism (SRLD) spectroscopy in the range 25,000–58,000 cm−1 (400–170 nm) on molecular samples aligned in stretched polyethylene. The investigation was supported by variable temperature spectroscopy and by quantum chemical calculations in the LCOAO and TD-DFT models. The molecular alignment of BPEB in stretched polyethylene was found to be remarkably efficient, leading to an orientation factor equal to 0.95 for the long molecular axis. The observed band shape depended strongly on the degree of stretching and on temperature. The combined experimental and theoretical evidence leads to the characterization of several previously unobserved transitions and supports the assumption that BPEB adopts a nearly planar conformation in stretched polyethylene.
OriginalsprogEngelsk
TidsskriftChemical Physics
Vol/bind392
Udgave nummer1
Sider (fra-til)130-135
Antal sider6
ISSN0301-0104
DOI
StatusUdgivet - 2012

Citer dette

Nguyen, Duy Duc ; Jones, Nykola C. ; Hoffmann, Søren V. ; Andersen, Signe H. ; Thulstrup, Peter W. ; Spanget-Larsen, Jens. / Electronic states of 1,4-bis(phenylethynyl)benzene : A synchrotron radiation linear dichroism investigation. I: Chemical Physics. 2012 ; Bind 392, Nr. 1. s. 130-135.
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title = "Electronic states of 1,4-bis(phenylethynyl)benzene: A synchrotron radiation linear dichroism investigation",
abstract = "The electronic transitions of 1,4-bis(phenylethynyl)benzene (BPEB) were investigated by UV synchrotron radiation linear dichroism (SRLD) spectroscopy in the range 25,000 – 58,000 cm–1 (400 – 170 nm) on molecular samples aligned in stretched polyethylene. The investigation was supported by variable temperature spectroscopy and by quantum chemical calculations in the LCOAO and TD-DFT models. The molecular alignment of BPEB in stretched polyethylene was found to be remarkably efficient, leading to an orientation factor equal to 0.95 for the long molecular axis. The observed band shape depended strongly on the degree of stretching and on temperature. The combined experimental and theoretical evidence leads to the characterization of several previously unobserved transitions and supports the assumption that BPEB adopts a nearly planar conformation in stretched polyethylene.",
keywords = "Oligo-p-phenyleneethynylenes (oPPE), Synchrotron radiation, UV absorption, Electronic transitions, Linear Dichroism, Polarization",
author = "Nguyen, {Duy Duc} and Jones, {Nykola C.} and Hoffmann, {S{\o}ren V.} and Andersen, {Signe H.} and Thulstrup, {Peter W.} and Jens Spanget-Larsen",
year = "2012",
doi = "10.1016/j.chemphys.2011.10.036",
language = "English",
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journal = "Chemical Physics",
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Electronic states of 1,4-bis(phenylethynyl)benzene : A synchrotron radiation linear dichroism investigation. / Nguyen, Duy Duc; Jones, Nykola C.; Hoffmann, Søren V.; Andersen, Signe H. ; Thulstrup, Peter W.; Spanget-Larsen, Jens.

I: Chemical Physics, Bind 392, Nr. 1, 2012, s. 130-135.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Electronic states of 1,4-bis(phenylethynyl)benzene

T2 - A synchrotron radiation linear dichroism investigation

AU - Nguyen, Duy Duc

AU - Jones, Nykola C.

AU - Hoffmann, Søren V.

AU - Andersen, Signe H.

AU - Thulstrup, Peter W.

AU - Spanget-Larsen, Jens

PY - 2012

Y1 - 2012

N2 - The electronic transitions of 1,4-bis(phenylethynyl)benzene (BPEB) were investigated by UV synchrotron radiation linear dichroism (SRLD) spectroscopy in the range 25,000 – 58,000 cm–1 (400 – 170 nm) on molecular samples aligned in stretched polyethylene. The investigation was supported by variable temperature spectroscopy and by quantum chemical calculations in the LCOAO and TD-DFT models. The molecular alignment of BPEB in stretched polyethylene was found to be remarkably efficient, leading to an orientation factor equal to 0.95 for the long molecular axis. The observed band shape depended strongly on the degree of stretching and on temperature. The combined experimental and theoretical evidence leads to the characterization of several previously unobserved transitions and supports the assumption that BPEB adopts a nearly planar conformation in stretched polyethylene.

AB - The electronic transitions of 1,4-bis(phenylethynyl)benzene (BPEB) were investigated by UV synchrotron radiation linear dichroism (SRLD) spectroscopy in the range 25,000 – 58,000 cm–1 (400 – 170 nm) on molecular samples aligned in stretched polyethylene. The investigation was supported by variable temperature spectroscopy and by quantum chemical calculations in the LCOAO and TD-DFT models. The molecular alignment of BPEB in stretched polyethylene was found to be remarkably efficient, leading to an orientation factor equal to 0.95 for the long molecular axis. The observed band shape depended strongly on the degree of stretching and on temperature. The combined experimental and theoretical evidence leads to the characterization of several previously unobserved transitions and supports the assumption that BPEB adopts a nearly planar conformation in stretched polyethylene.

KW - Oligo-p-phenyleneethynylenes (oPPE)

KW - Synchrotron radiation

KW - UV absorption

KW - Electronic transitions

KW - Linear Dichroism

KW - Polarization

U2 - 10.1016/j.chemphys.2011.10.036

DO - 10.1016/j.chemphys.2011.10.036

M3 - Journal article

VL - 392

SP - 130

EP - 135

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

IS - 1

ER -