Electronic states of 1,4-bis(phenylethynyl)benzene: a synchrotron radiation linear dichroism investigation

Duy Duc Nguyen; Nykola Jones; Søren Vrønning Hoffmann; Signe H. Andersen; Peter Waaben Thulstrup; Jens Spanget-Larsen

doi:10.1016/j.chemphys.2011.10.036

Electronic states of 1,4-bis(phenylethynyl)benzene: a synchrotron radiation linear dichroism investigation

Duy Duc Nguyen, Nykola Jones, Søren Vrønning Hoffmann, Signe H. Andersen, Peter Waaben Thulstrup, Jens Spanget-Larsen

7 Citationer (Scopus)

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.

Originalsprog	Engelsk
Tidsskrift	Chemical Physics
Vol/bind	392
Udgave nummer	1
Sider (fra-til)	130-135
Antal sider	6
ISSN	0301-0104
DOI	https://doi.org/10.1016/j.chemphys.2011.10.036
Status	Udgivet - 2 jan. 2012

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10.1016/j.chemphys.2011.10.036

Citationsformater

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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.",

author = "Nguyen, {Duy Duc} and Nykola Jones and Hoffmann, {S{\o}ren Vr{\o}nning} and Andersen, {Signe H.} and Thulstrup, {Peter Waaben} and Jens Spanget-Larsen",

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

T2 - a synchrotron radiation linear dichroism investigation

AU - Nguyen, Duy Duc

AU - Jones, Nykola

AU - Hoffmann, Søren Vrønning

AU - Andersen, Signe H.

AU - Thulstrup, Peter Waaben

AU - Spanget-Larsen, Jens

PY - 2012/1/2

Y1 - 2012/1/2

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.

U2 - 10.1016/j.chemphys.2011.10.036

DO - 10.1016/j.chemphys.2011.10.036

M3 - Journal article

SN - 0301-0104

VL - 392

SP - 130

EP - 135

JO - Chemical Physics

JF - Chemical Physics

IS - 1

ER -

Electronic states of 1,4-bis(phenylethynyl)benzene: a synchrotron radiation linear dichroism investigation

Abstract

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