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首页> 外文期刊>Chemistry: A European journal >Time-resolved resonance raman spectroscopy and density functional study of 2-fluorenylnitrene and its dehydroazepine products
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Time-resolved resonance raman spectroscopy and density functional study of 2-fluorenylnitrene and its dehydroazepine products

机译：2-芴基氮丁烯及其脱氢氮杂产物的时间分辨共振拉曼光谱和密度泛函研究

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摘要

We report time-resolved resonance Raman spectra for 2-fluorenylnitrene and its dehydroazepine products acquired after photolysis of 2-fluorenylnitrene in acetonitrile. The experimental Raman band frequencies exhibit good agreement with the calculated vibrational frequencies from UBPW91/cc-PVDZ density functional calculations for the singlet and triplet states of the 2-fluorenylnitrene as well as BPW91/cc-PVDZ calculations for the dehydroazepine ring-expansion product species. The decay of the 2-fluorenylnitrene Raman signal and the appearance of the dehydroazepine products suggest the presence of an intermediate species (probably an azirine) that does not absorb very much at the 416 nm probe wavelength used in the time-resolved resonance Raman experiments. Comparison of the singlet 2-fluorenylnitrene species with the singlet 2-fluorenylnitrenium ion species indicates that protonation of the nitrene to give the nitrenium ion leads to a significant enhancement of the cyclohexadienyl character of the phenyl rings without much change of the C-N bond length.
机译：我们报告时间分辨共振拉曼光谱的2-芴基氮烯及其在乙腈中光解了2-芴基氮烯后的脱氢氮杂产物。实验性拉曼频带频率与根据UBPW91 / cc-PVDZ密度函数计算出的2-芴基氮烯的单重态和三重态以及BPW91 / cc-PVDZ计算出的振动频率具有很好的一致性，而BPW91 / cc-PVDZ计算出了脱氢氮杂ze环扩环产物种类。 2-芴基氮烯拉曼信号的衰减和脱氢氮杂pine产物的出现表明存在一种中间物质（可能是叠氮基），该中间物质在时间分辨共振拉曼实验中所用的416 nm探针波长处不会吸收太多。单线态2-芴基氮烯物种与单线态2-芴基氮烯离子物种的比较表明，腈的质子化以产生亚硝鎓离子导致苯环的环己二烯基特征显着增强，而C-N键长度没有太大变化。

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