Molecular structure and vibrational spectra of 2,2',4,4',6-pentabromodiphenyl ether (BDE 100)

Katarzyna Chruszcz-Lipska; Bartosz Trzewik; Bogumiła Winid

doi:10.1016/j.saa.2017.03.049

Molecular structure and vibrational spectra of 2,2',4,4',6-pentabromodiphenyl ether (BDE 100)

Spectrochim Acta A Mol Biomol Spectrosc. 2017 Jul 5:182:50-57. doi: 10.1016/j.saa.2017.03.049. Epub 2017 Mar 21.

Authors

Katarzyna Chruszcz-Lipska¹, Bartosz Trzewik², Bogumiła Winid³

Affiliations

¹ AGH University of Science and Technology, Faculty of Drilling, Oil and Gas, ul. Adama Mickiewicza 30, 30-059 Kraków, Poland. Electronic address: lipska@agh.edu.pl.
² Jagiellonian University, Faculty of Chemistry, ul. Romana Ingardena 3, 30-060 Kraków, Poland.
³ AGH University of Science and Technology, Faculty of Drilling, Oil and Gas, ul. Adama Mickiewicza 30, 30-059 Kraków, Poland.

PMID: 28395225
DOI: 10.1016/j.saa.2017.03.049

Abstract

In this work, FT-IR ATR and Raman (laser line 532nm) spectra of 2,2',4,4',6-pentabromodiphenyl ether (BDE 100) have been recorded in the range of 4000-650 and 4000-100cm^-1, respectively. A combined experimental and theoretical approach (DFT/B3LYP/6-311++g** and aug-cc-pVDZ) was used to study molecular structure of BDE 100. Optimization of geometry in the gas phase at these levels of theory indicated that the BDE 100 has skew conformation. The detailed assignment of IR and Raman bands of BDE 100 was done on the basis of calculated results for the most stable conformer. The scaled theoretical frequencies are in good agreement with the experimental ones. Both experimental and theoretical IR and Raman spectra of BDE 100, one of the members of the family of flame retardants, are presented here for the first time.

Keywords: 2,2′,4,4′,6-Pentabromodiphenyl ether; BDE 100; DFT calculations; IR spectroscopy; Raman spectroscopy.