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

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2017-07, Vol.182, p.50-57
• Main Authors: Chruszcz-Lipska, Katarzyna, Trzewik, Bartosz, Winid, Bogumiła
• Format: Article
• Language: English
• Subjects: 2,2′,4,4′,6-Pentabromodiphenyl ether; BDE 100; DFT calculations; IR spectroscopy; Raman spectroscopy
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2017.03.049

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. [Display omitted] •Compound of 2,2′,4,4′,6-pentabromodiphenyl ether (BDE 100) were synthesized.•Infrared and Raman spectra of BDE 100 were measured.•Theoretical calculation (DFT/B3LYP/6–311++g**and aug-cc-pVDZ) were carried out to predict geometry and vibrational spectra of BDE 100 molecule.