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Journal Articles

Temperature dependent absorption spectra of Br$$^{-}$$, Br$$_{2}$$$$^{.-}$$, and Br$$_{3}$$$$^{-}$$ in aqueous solutions

Lin, M.; Archirel, P.*; Van-Oanh, N. T.*; Muroya, Yusa*; Fu, H.*; Yan, Y.*; Nagaishi, Ryuji; Kumagai, Yuta; Katsumura, Yosuke*; Mostafavi, M.*

Journal of Physical Chemistry A, 115(17), p.4241 - 4247, 2011/04

https://doi.org/10.1021/jp1123103
 Times Cited Count：14 Percentile：44.6(Chemistry, Physical)

The absorption spectra of Br$$_{2}$$$$^{.-}$$ and Br$$_{3}$$$$^{-}$$ in aqueous solutions are investigated by pulse radiolysis techniques from room temperature to 380 and 350$$^{circ}$$C, respectively. The weak temperature effect on the absorption spectra of Br$$_{2}$$$$^{.-}$$ and Br$$_{3}$$$$^{-}$$ is because in these two systems, the transition occurs between two valence states. We performed classical dynamics of hydrated Br$$^{-}$$ system at 20 and 300$$^{circ}$$C under pressure of 25 MPa. This shows that the first water shell is strongly bound to the anion whatever the temperature. The first two water shells form a cavity of a roughly spherical shape around the anion. By TDDFT method, we calculated the absorption spectra of hydrated Br$$^{-}$$ at two temperatures and we compared the results with the experimental data.

Oral presentation

Temperature dependent absorption spectra of Br$$^{-}$$, Br$$_{2}$$$$^{-.}$$ and Br$$_{3}$$$$^{-}$$ in aqueous solutions

Lin, M.; Muroya, Yusa*; Katsumura, Yosuke*; Archirel, P.*; Van-Oanh, N. T.*; Fu, H.*; Yan, Y.*; Nagaishi, Ryuji; Kumagai, Yuta; Mostafavi, M.*

no journal, , 

The absorption spectra of Br$$_{2}$$$$^{-.}$$ and Br$$_{3}$$$$^{-}$$ in aqueous solutions are investigated by pulse radiolysis techniques from room temperature to 380 and 350$$^{circ}$$C, respectively. The weak temperature effect on the absorption spectra of Br$$_{2}$$$$^{-.}$$ and Br$$_{3}$$$$^{-}$$ is because in these two systems, the transition occurs between two valence states. We performed classical dynamics of hydrated Br$$^{-}$$ system at 20 and 300$$^{circ}$$C under pressure of 25 MPa. This shows that the first water shell is strongly bound to the anion whatever the temperature. The first two water shells form a cavity of a roughly spherical shape around the anion. By TDDFT method, we calculated the absorption spectra of hydrated Br$$^{-}$$ at two temperatures and we compared the results with the experimental data.

Oral presentation

A Study on the absorption spectra of Br$$^{-}$$, Br$$_{2}$$$$^{-.}$$, Br$$_{3}$$$$^{-}$$ in aqueous solutions at elevated temperatures

Lin, M.; Muroya, Yusa*; Katsumura, Yosuke*; Archirel, P.*; Van-Oanh, N. T.*; Nagaishi, Ryuji; Kumagai, Yuta; Mostafavi, M.*

no journal, , 

The temperature dependent absorption spectra of Br$$^{-}$$, Br$$_{2}$$$$^{-.}$$ and Br$$_{3}$$$$^{-}$$ have been investigated by pulse radiolysis or steady-state irradiation. The spectra of Br$$_{2}$$$$^{-.}$$ and Br$$_{3}$$$$^{-}$$ exhibit almost no shift at the absorption maximum, while that of Br$$^{-}$$ shows a red-shift with increasing temperature. Quantum chemical calculations have been also performed to unveil the nature of the spectral shift of Br$$^{-}$$.

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