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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photodissociation of 3-Bromo-1,1,1-trifluoro-2-propanol at 193 nm: Laser-Induced Fluorescence Detection of OH(ν′′ ) 0, J′′)
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Photodissociation of 3-Bromo-1,1,1-trifluoro-2-propanol at 193 nm: Laser-Induced Fluorescence Detection of OH(ν′′ ) 0, J′′)

机译：3-Bromo-1,1,1-三氟-2-丙醇在193 nm处的光解离：OH（ν''）0，J''）的激光诱导荧光检测

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摘要

Photodissociation of 3-bromo-1,1,1-trifluoro-2-propanol (BTFP) has been investigated at 193 nm, employing the laser photolysis laser-induced fluorescence technique. The nascent OH product was detected state selectively, and the energy released into translation, rotation, and vibration of the photoproducts has been measured. OH is produced mostly vibrationally cold, with a moderate rotational excitation, which is characterized by a rotational temperature of 640 ( 140 K. However, an appreciable amount of the available energy of 36.1 kcal mol-1 is released into translation of OH (15.1 kcal mol-1). OH product has no preference for a specific spin-orbit state, Π3/2 or Π1/2. However, between two Λ-doublet states, Π+ and Π-, the OH product has a preference for the former by a factor of 2. A mechanism of OH formation from BTFP on excitation at 193 nm is proposed, which involves first the direct C-Br bond dissociation from a repulsive state (nBrσ*C-Br) as a primary process. The primary product, F3C-CH(OH)-CH2, with sufficient internal energy undergoes spontaneous C-OH bond dissociation, through a loose transition state. The formation rate of OH is calculated to be 5.8 × 106 s-1 using Rice-Ramsperger-Kassel-Marcus unimolecular rate theory. Experimental results have been supported by theoretical calculations, and energies of various low-energy dissociation channels of the primary product, F3C-CH(OH)-CH2, have been calculated
机译：3-bromo-1,1,1-三氟-2-丙醇（BTFP）的光解离已在193 nm处进行了研究，采用了激光光解激光诱导的荧光技术。初生的OH产物被选择性地检测为状态，并且已测量释放到光产物的平移，旋转和振动中的能量。 OH主要是在振动冷的条件下产生的，具有适度的旋转激发，其特征是旋转温度为640（140K。）但是，相当数量的36.1 kcal mol-1的可用能量释放为OH（15.1 kcal mol-1）。OH产物对特定的自旋轨道状态33/2或1/21/2没有偏爱，但是，在两个Λ-双峰态Π+和Π-之间，OH产物对前者有偏爱提出了由BTFP在193 nm激发时形成OH的机理，该机理首先涉及从排斥状态（nBrσ* C-Br）的直接C-Br键解离作为主要过程。 ，具有足够内能的F3C-CH（OH）-CH2通过松散的过渡态发生自发的C-OH键解离，使用Rice-Ramsperger-Kassel-计算得出OH的生成速率为5.8×106 s-1。 Marcus单分子速率理论，实验结果得到了理论计算的支持，并且已计算出初级产品F3C-CH（OH）-CH2的各种低能解离通道的能效

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