Excited states of trans-stilbene and 1,4-diphenylbutadiene: Near and vacuum UV polarization spectroscopy

Duy Duc Nguyen; Nykola C. Jones; Søren Vrønning Hoffmann; Jens Spanget-Larsen

doi:10.1016/j.molstruc.2023.136206

Excited states of trans-stilbene and 1,4-diphenylbutadiene: Near and vacuum UV polarization spectroscopy

Duy Duc Nguyen, Nykola C. Jones, Søren Vrønning Hoffmann, Jens Spanget-Larsen^*

^*Corresponding author for this work

Research output: Contribution to journal › Journal article › Research › peer-review

Abstract

The UV absorbance spectra of trans-stilbene ((E)-1,2-diphenylethene, DPE) and (E,E’)-1,4-diphenyl-1,3-butadiene (DPB) are investigated by Synchrotron Radiation Linear Dichroism (SRLD) spectroscopy using stretched polyethylene as an anisotropic solvent. The investigation covers the range 58,000–25,000 cm^–1 (172–400 nm). The observed polarization data provide information on the transition moment directions of the observed spectral features. The wavenumbers, intensities, and polarization directions of the observed spectral bands are compared with the results of quantum chemical calculations using the semiempirical all-valence-electrons method LCOAO and Time-Dependent Density Functional Theory (TD–DFT) with the functional CAM-B3LYP.

Original language	English
Article number	136206
Journal	Journal of Molecular Structure
Volume	1293
Number of pages	11
ISSN	0022-2860
DOIs	https://doi.org/10.1016/j.molstruc.2023.136206
Publication status	Published - Dec 2023

Keywords

LCOAO and TD-DFT calculations
Linear Dichroism (LD)
Near and vacuum UV
Polarization spectroscopy
Stretched polyethylene
Synchrotron radiation

Link to document

10.1016/j.molstruc.2023.136206Licence: CC BY

Excited states of trans-stilbene and 1,4-diphenylbutadiene. Near and vacuum UV polarization spectroscopyFinal published version, 3.13 MBLicence: CC BY

Cite this

@article{47013a972e8d4f0b9b7ddac653193cd0,

title = "Excited states of trans-stilbene and 1,4-diphenylbutadiene: Near and vacuum UV polarization spectroscopy",

abstract = "The UV absorbance spectra of trans-stilbene ((E)-1,2-diphenylethene, DPE) and (E,E{\textquoteright})-1,4-diphenyl-1,3-butadiene (DPB) are investigated by Synchrotron Radiation Linear Dichroism (SRLD) spectroscopy using stretched polyethylene as an anisotropic solvent. The investigation covers the range 58,000–25,000 cm–1 (172–400 nm). The observed polarization data provide information on the transition moment directions of the observed spectral features. The wavenumbers, intensities, and polarization directions of the observed spectral bands are compared with the results of quantum chemical calculations using the semiempirical all-valence-electrons method LCOAO and Time-Dependent Density Functional Theory (TD–DFT) with the functional CAM-B3LYP. ",

keywords = "LCOAO and TD-DFT calculations, Linear Dichroism (LD), Near and vacuum UV, Polarization spectroscopy, Stretched polyethylene, Synchrotron radiation, LCOAO and TD-DFT calculations, Linear Dichroism (LD), Near and vacuum UV, Polarization spectroscopy, Stretched polyethylene, Synchrotron radiation",

author = "Nguyen, {Duy Duc} and Jones, {Nykola C.} and Hoffmann, {S{\o}ren Vr{\o}nning} and Jens Spanget-Larsen",

year = "2023",

month = dec,

doi = "10.1016/j.molstruc.2023.136206",

language = "English",

volume = "1293",

journal = "Journal of Molecular Structure",

issn = "0022-2860",

publisher = "Pergamon Press",

}

TY - JOUR

T1 - Excited states of trans-stilbene and 1,4-diphenylbutadiene

T2 - Near and vacuum UV polarization spectroscopy

AU - Nguyen, Duy Duc

AU - Jones, Nykola C.

AU - Hoffmann, Søren Vrønning

AU - Spanget-Larsen, Jens

PY - 2023/12

Y1 - 2023/12

N2 - The UV absorbance spectra of trans-stilbene ((E)-1,2-diphenylethene, DPE) and (E,E’)-1,4-diphenyl-1,3-butadiene (DPB) are investigated by Synchrotron Radiation Linear Dichroism (SRLD) spectroscopy using stretched polyethylene as an anisotropic solvent. The investigation covers the range 58,000–25,000 cm–1 (172–400 nm). The observed polarization data provide information on the transition moment directions of the observed spectral features. The wavenumbers, intensities, and polarization directions of the observed spectral bands are compared with the results of quantum chemical calculations using the semiempirical all-valence-electrons method LCOAO and Time-Dependent Density Functional Theory (TD–DFT) with the functional CAM-B3LYP.

AB - The UV absorbance spectra of trans-stilbene ((E)-1,2-diphenylethene, DPE) and (E,E’)-1,4-diphenyl-1,3-butadiene (DPB) are investigated by Synchrotron Radiation Linear Dichroism (SRLD) spectroscopy using stretched polyethylene as an anisotropic solvent. The investigation covers the range 58,000–25,000 cm–1 (172–400 nm). The observed polarization data provide information on the transition moment directions of the observed spectral features. The wavenumbers, intensities, and polarization directions of the observed spectral bands are compared with the results of quantum chemical calculations using the semiempirical all-valence-electrons method LCOAO and Time-Dependent Density Functional Theory (TD–DFT) with the functional CAM-B3LYP.

KW - LCOAO and TD-DFT calculations

KW - Linear Dichroism (LD)

KW - Near and vacuum UV

KW - Polarization spectroscopy

KW - Stretched polyethylene

KW - Synchrotron radiation

KW - LCOAO and TD-DFT calculations

KW - Linear Dichroism (LD)

KW - Near and vacuum UV

KW - Polarization spectroscopy

KW - Stretched polyethylene

KW - Synchrotron radiation

U2 - 10.1016/j.molstruc.2023.136206

DO - 10.1016/j.molstruc.2023.136206

M3 - Journal article

SN - 0022-2860

VL - 1293

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

M1 - 136206

ER -