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首页> 外文期刊>RSC Advances >Mass-analyzed-threshold-ionization (MATI) spectroscopy of 1,2,3-substituted halogenated benzenes via different intermediate vibrational states in the S-1 state
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Mass-analyzed-threshold-ionization (MATI) spectroscopy of 1,2,3-substituted halogenated benzenes via different intermediate vibrational states in the S-1 state

机译：1,2,3-取代的卤代苯在S-1状态下通过不同的中间振动态进行质谱分析的阈电离（MATI）光谱

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摘要

For the first time, two color resonant mass analyzed threshold ionization (MATI) spectroscopy has been applied in order to investigate the ionic properties of 1,3-dichloro-2-fluoro-benzene (1,3,2-DCFB) and 1,3-difluoro-2-chloro-benzene (1,3,2-DFCB) radical cations in their electronic ground state. The ionic ground state of the different samples has been investigated via different S-1 intermediate states and compared to 1,2,3-trichlorobenzene measured in previous work. Additionally quantum chemical calculations at DFT (density functional theory) and TDDFT (time-dependent density functional theory) level of theory have been performed to support experimental findings. From the MATI spectra the adiabatic ionization energies of 1,3-dichloro-2-fluorobenzene and 1,3-fluoro-2-chlorobenzene could be determined to be 75.242 +/- 6 cm(-1) and 75.627 +/- 6 cm(-1), respectively. Several vibrational modes of both compounds have been assigned by comparison of the experimental and theoretical results.
机译：为了研究1,3-二氯-2-氟苯（1,3,2-DCFB）和1,3的离子性质，首次应用了两种颜色共振质量分析阈值电离（MATI）光谱。电子基态的3-二氟-2-氯-苯（1,3,2-DFCB）自由基阳离子。已通过不同的S-1中间状态研究了不同样品的离子基态，并将其与先前工作中测得的1,2,3-三氯苯进行了比较。另外，已经在DFT（密度泛函理论）和TDDFT（时变密度泛函理论）理论水平进行了量子化学计算，以支持实验结果。从MATI光谱可以确定1,3-二氯-2-氟苯和1,3-氟-2-氯苯的绝热电离能分别为75.242 +/- 6 cm（-1）和75.627 +/- 6 cm （-1）。通过比较实验和理论结果，确定了这两种化合物的几种振动模式。

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