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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >UV Photolysis of Pyrazine and the Production of Hydrogen Isocyanide
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UV Photolysis of Pyrazine and the Production of Hydrogen Isocyanide

机译：吡嗪光解和氢异氰化物的生产

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摘要

Photolysis of the diazine heterocycle, pyrazine, following irradiation at 308, 248, and 193 nm was examined using nanosecond time-resolved Fourier transform infrared emission spectroscopy. The resulting time-resolved IR emission spectra reveal that for 308 and 248 nm vibrationally highly excited pyrazine is produced, but no photolysis products were detected. However, at 193 nm excitation, the measured IR emission spectra consist solely of resonances originating from rovibrationally excited photofragments, including acetylene (HCCH), hydrogen cyanide (HCN), and hydrogen isocyanide (HNC), indicating that photofragmentation proceeds from vibrationally highly excited pyrazine on the ground electronic state. Spectral fit analysis of the time-resolved HCN and HNC IR emission band shapes and intensities allowed an estimate of the nascent product population distributions, from which a lower bound estimate of the HNC/HCN branching ratio was deduced as Phi = 0.07. Additionally, ab initio calculations were performed in order to examine the propensity of photoinduced reactions on the ground- and lowest-energy excited-state surfaces. The calculations provide a basis for understanding the wavelength dependence of the UV photolysis of pyrazine, the photolytic production of HNC, and also explain previous experimental observations in the literature.
机译：使用纳秒时间分辨的傅里叶变换红外发射光谱检查了二嗪杂环的光解，吡嗪，在308,248和193nm处进行照射后照射。所得到的时间分辨的IR发射光谱显示，产生308和248nm的振动高度激发的吡嗪，但没有检测到光解产物。然而，在193nm激发的情况下，测量的IR发射光谱仅由源自Rovibrational激发的光法的共振组成，包括乙炔（HCCH），氰化氢（HCN）和氢异氰化物（HNC）组成，表明光量修改从振动高兴奋的吡嗪进行了在地面电子状态。分辨的HCN和HNC IR发射带形状和强度的光谱拟合分析允许估计新生产物群分布，从中推导出HNC / HCN分支比的下染色估计作为PHI＆ = 0.07。另外，进行AB初始计算，以检查在地和最低能量激发态表面上的光诱导反应的倾向。计算为了解吡嗪光解的波长依赖性，对HNC的光溶解产生的紫外线的波长依赖性提供了依据，并在文献中解释了先前的实验观察。

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