The formation and back isomerization of iso-H_2C-Br-Br on a 100-ps time scale following 255-nm excitation of CH_2Br_2 in acetonitrile

El-Khoury P.Z.; Pal S.K.; Mereshchenko A.S.; Tarnovsky A.N.

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The formation and back isomerization of iso-H_2C-Br-Br on a 100-ps time scale following 255-nm excitation of CH_2Br_2 in acetonitrile

机译：乙腈中CH_2Br_2的255 nm激发后，在100 ps的时间尺度上，异H_2C-Br-Br的形成和反向异构化

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Following 255-nm excitation of CH_2Br_2 in acetonitrile, the formation and decay of the iso-H_2C-Br-Br species is monitored through its visible transient absorption in the 338-612 nm range. The sub-100 ps decay time constant contrasts the previously reported stability of this isomer on a nanosecond timescale in cyclohexane. Different possible decays channels of iso-H_2C-Br-Br are simulated using CCSD and CCSD(T) calculations and we found that the isomerization back to the CH _2Br_2 structure is the lowest energy decay pathway in acetonitrile. The energy barrier for the reverse isomerization process decreases from 10.6 to 3.7 kcal mol~(-1), in cyclohexane and acetonitrile, respectively.

机译：在乙腈中CH_2Br_2的255 nm激发后，通过在338-612 nm范围内可见的瞬态吸收来监测iso-H_2C-Br-Br物种的形成和衰减。低于100 ps的衰减时间常数与以前报道的该异构体在环己烷中纳秒级时的稳定性形成对比。使用CCSD和CCSD（T）计算模拟了iso-H_2C-Br-Br的不同可能的衰变通道，我们发现异构化回到CH _2Br_2结构是乙腈中最低的能量衰变途径。在环己烷和乙腈中，逆异构化过程的能垒分别从10.6降低至3.7 kcal mol〜（-1）。

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《Chemical Physics Letters》 |2010年第3期|共6页
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El-Khoury P.Z.; Pal S.K.; Mereshchenko A.S.; Tarnovsky A.N.;
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1. The formation and back isomerization of iso-H_2C-Br-Br on a 100-ps time scale following 255-nm excitation of CH_2Br_2 in acetonitrile [J] . El-Khoury P.Z., Pal S.K., Mereshchenko A.S., Chemical Physics Letters . 2010,第1a3期

机译：乙腈中CH_2Br_2的255 nm激发后，在100 ps的时间尺度上，异H_2C-Br-Br的形成和反向异构化
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The formation and back isomerization of iso-H_2C-Br-Br on a 100-ps time scale following 255-nm excitation of CH_2Br_2 in acetonitrile

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