Near and vacuum UV polarization spectroscopy of 1,4-distyrylbenzene

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

doi:10.1016/j.saa.2022.122019

Near and vacuum UV polarization spectroscopy of 1,4-distyrylbenzene

Spectrochim Acta A Mol Biomol Spectrosc. 2023 Feb 5:286:122019. doi: 10.1016/j.saa.2022.122019. Epub 2022 Oct 22.

Authors

Duy Duc Nguyen¹, Nykola C Jones², Søren V Hoffmann², Jens Spanget-Larsen³

Affiliations

¹ Department of Science and Environment, Roskilde University, Universitetsvej 1, DK-4000 Roskilde, Denmark.
² ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade 120, DK-8000 Aarhus C, Denmark.
³ Department of Science and Environment, Roskilde University, Universitetsvej 1, DK-4000 Roskilde, Denmark. Electronic address: Spanget@ruc.dk.

PMID: 36308827
DOI: 10.1016/j.saa.2022.122019

Abstract

The UV absorbance bands of 1,4-distyrylbenzene (1,4-Bis[(E)-2-phenylethenyl]benzene, DSB) are investigated by Synchrotron Radiation Linear Dichroism (SRLD) spectroscopy using stretched polyethylene as an anisotropic solvent. The observed polarization data provide information on the transition moment directions of the observed spectral features. The investigation covers the range 15,000-58,000 cm^-1 (667-172 nm), thereby providing new information on the transitions of DSB in the vacuum UV region. The observed spectrum is characterized by four main band systems centered at 27,600, 41,000, 49,800, and 57,500 cm^-1 (362, 244, 201, and 174 nm). In general, the observed bands and their polarization directions are well predicted by the results of quantum chemical calculations using Time-Dependent Density Functional Theory (TD-DFT) with the functional CAM-B3LYP, and with the semiempirical all-valence-electrons method LCOAO.

Keywords: Linear dichroism (LD); Near and vacuum UV; Polarization spectroscopy; Stretched polyethylene; Synchrotron radiation; Time-Dependent Density Functional Theory (TD-DFT).