Vibrational spectroscopic investigation and DFT studies on 2,2′,4,4′-tetrabromodiphenyl ether

Qiu, Shanshan; Liu, Lei; Zhang, Aiqian; Wu, Ke; Wang, Liansheng

doi:10.1016/j.saa.2010.05.012

Cited by 15 publications

(14 citation statements)

References 37 publications

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“…As shown in Table 1, the C-Br bond length of TBBPA fall in range 1.904-1.920 Å, similar to those observed in BDE-47 and BDE-15 in our precious studies [9,10]. The bond length between the carbon and the oxygen lies at 1.350 Å, while the C-O ether bond in BDE-47 and BDE-45 are 1.370 Å [9,10]. This may be due to the intra-molecular interaction between O and benzene rings.…”

Section: Geometrical Structuresupporting

confidence: 84%

“…It should be mentioned here that the IR signal of this vibration mode in TBBPA is similar to the ones of BDE-15 and BDE-47 [9,10]. Nevertheless, only one peak at 1599 cm À1 in Raman with intensive activity was observed and we speculated that the phenol hydroxyl substitution and the higher signal base line lead to the prominent decrease of other relative peaks in recorded spectra.…”

mentioning

confidence: 56%

“…Evidence accumulated in literature and our previous work on PBDEs [9,10] have proved that the theoretical calculations with DFT method have good performance in the prediction of the structural and vibrational properties of the polyhalogenated compounds.…”

Section: Computational Detailsmentioning

confidence: 92%

“…With the consideration of calculation at the higher level making no significant improvement in the accuracy of the geometrical structure of polyhalogenated compounds [9,10], the method of DFT/B3LYP at the basis level of 6-31G(d) was adopted to calculate the geometrical parameters and other properties of the title molecule TBBPA in the present work. Actually, the vibrational results calculated on the level of 6-311++G(d,p) by our laboratory also showed that the basis of of 6-31G(d) is sufficient.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Previous studies from our laboratory have shown that the number and position of the bromine substituent of typical polyhalogenated compounds such as polybrominated diphenyl ethers (PBDEs) have great influence on their electronic structures [9,10]. Chemical structure of TBBPA resembles that of the PBDEs.…”

mentioning

confidence: 99%

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Vibrational, NMR spectrum and orbital analysis of 3,3′,5,5′-tetrabromobisphenol A: A combined experimental and computational study

Qiu

Jin

Pan

et al. 2013

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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) and FT-Raman (100-4000 cm À1 ) spectra of TBBPA were recorded. The molecular geometry, vibrational frequencies were calculated by using density functional theory (DFT) method with the 6-31G(d) basis set. The optimized geometric properties, scaled vibrational wavenumbers, IR intensities, Raman activities show good agreement with the experimental data. The assigned vibrational modes of the IR and Raman spectra were compared with the corresponding properties of the polybrominated diphenyl ethers (PBDEs). Comparative analysis indicated that the red shift of C-Br vibration could probably be ascribed to the further electronic density equalization due to the p-p conjugation between O atom and the benzene. Analysis of isosurface of the related orbital shows that all the main excitation exhibit p-p Ã character localized on the benzene rings.

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Section: Geometrical Structuresupporting

confidence: 84%

mentioning

confidence: 56%

Section: Computational Detailsmentioning

confidence: 92%

Section: Computational Detailsmentioning

confidence: 99%

mentioning

confidence: 99%

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Vibrational, NMR spectrum and orbital analysis of 3,3′,5,5′-tetrabromobisphenol A: A combined experimental and computational study

Qiu

Jin

Pan

et al. 2013

Spectrochimica Acta Part A: Molecular and Biomolecular Spectros

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Post‐synthesis Carbon Nanowalls Transformation under Hydrogen, Oxygen, Nitrogen, Tetrafluoroethane and Sulfur Hexafluoride Plasma Treatments

Vizireanu

Ionita

Dinescu

et al. 2012

Plasma Processes & Polymers

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Carbon nanowalls (CNWs) functionalization allows the tailoring of some of their properties after they have been synthesized. Herewith we report on post‐synthesis CNWs functionalization by plasma treatments. Radiofrequency plasmas generated in hydrogen, oxygen, nitrogen, tetrafluoroethane, and sulfur hexafluoride admixed to argon, were used. The changes of morphology, structure, chemical composition were determined by SEM, FTIR, Raman Spectroscopy, specifically for each gas mixture. The results point out to the surface erosion, the functional groups attachment, or to thin film coverage of CNWs material. Such processes strongly influence the material properties, as exemplified by the wettability: superhydrophilic or superhydrophobic surfaces are obtained starting from the same base CNWs material.

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Aging phenomena and wettability control of plasma deposited carbon nanowall layers

Vizireanu

Ionita

et al. 2017

Plasma Process Polym

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This paper reports on the aging of carbon nanowalls (CNW) and modification of their wettability by the storage time, growth conditions, and post‐fabrication plasma treatments. The as‐deposited CNW initially exhibit marked hydrophilic behavior (fresh CNW), but within a few days they become highly hydrophobic (aged CNW). Their final hydrophobicity is closely related to their topography which is controlled by the deposition parameters. In addition, subsequent fluorinated plasma treatments result in super‐hydrophobic CNW layers, irrespective of the hydrophilic or hydrophobic character of the pre‐treated samples. To explain this, we show that the CNW edges contain many defects initially, but such defects become passivated in time. As a result, the surfaces become highly hydrophobic after aging or fluorination, having inert stable terminations.

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Vibrational spectroscopic investigation and DFT studies on 2,2′,4,4′-tetrabromodiphenyl ether

Cited by 15 publications

References 37 publications

Vibrational, NMR spectrum and orbital analysis of 3,3′,5,5′-tetrabromobisphenol A: A combined experimental and computational study

Vibrational, NMR spectrum and orbital analysis of 3,3′,5,5′-tetrabromobisphenol A: A combined experimental and computational study

Post‐synthesis Carbon Nanowalls Transformation under Hydrogen, Oxygen, Nitrogen, Tetrafluoroethane and Sulfur Hexafluoride Plasma Treatments

Aging phenomena and wettability control of plasma deposited carbon nanowall layers

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