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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Pyrolysis of 3-Methoxypyridine. Detection and Characterization of the Pyrrolyl Radical by Threshold Photoelectron Spectroscopy
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Pyrolysis of 3-Methoxypyridine. Detection and Characterization of the Pyrrolyl Radical by Threshold Photoelectron Spectroscopy

机译：3-甲氧基吡啶的热解。阈值光电子能谱法检测和表征吡咯基自由基

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摘要

Pyrolysis of 3-methoxypyridine in a heated pyrolysis reactor was found to be an efficient way to generate the pyrrolyl radical, c-C4H4N, in the gas phase. The threshold photoelectron (TPE) spectrum of this radical was recorded using vacuum ultraviolet synchrotron radiation. The spectrum revealed a singlet ground state at 9.11 +/- 0.02 eV ((X) over tilde+ (1)A.) and an excited triplet state ((a) over tilde+ (3)A) at 9.43 +/- 0.05 eV. Vibrational structure was observed for both cationic states and could be assigned to ring deformation modes. Furthermore, (E)- and (Z)-1-cyanoallyl radicals were found to contribute to the TPE spectrum below 8.9 eV. In addition, we have identified two parallel decomposition channels of the pyrrolyl radical, yielding either hydrogen cyanide and propargyl radical or acetylene and cyanomethyl radical. The reaction energy profiles have also been calculated for these reactions. In addition, the dissociative photoionization of the precursor 3-methoxypyridine is reported.
机译：发现在加热的热解反应器中3-甲氧基吡啶的热解是在气相中产生吡咯基自由基c-C4H4N的有效方法。使用真空紫外同步加速器辐射记录该自由基的阈值光电子（TPE）光谱。光谱显示在9.11 +/- 0.02 eV的单重态基态（在tilde +（1）A之上的（X））和在9.43 +/- 0.05 eV的激发三重态（在tilde +（3）A之上的（a））。两种阳离子状态都观察到振动结构，并且可以将其分配给环变形模式。此外，发现（E）-和（Z）-1-氰基烯丙基在8.9eV以下对TPE光谱有贡献。另外，我们已经确定了吡咯基的两个平行分解通道，产生氰化氢和炔丙基或乙炔和氰甲基。还已经为这些反应计算了反应能曲线。另外，报道了前体3-甲氧基吡啶的解离光电离。

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