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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Modeling the Gas-Phase Reduction of Nitrobenzene to Nitrosobenzene by Iron Monoxide: A Density Functional Theory Study
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Modeling the Gas-Phase Reduction of Nitrobenzene to Nitrosobenzene by Iron Monoxide: A Density Functional Theory Study

机译：一氧化铁对硝基苯气相还原为亚硝基苯的建模：密度泛函理论研究

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摘要

The gas-phase selective reduction of nitrobenzene (NB) to nitrosobenzene (NSB) by iron monoxide has been for the first time studied by means of density functional theory (DFT) using both the hybrid and pure exchange-correlation functionals. As shown at both DFT levels, when interacting with NB, the iron center donates an electron into the nitro group to form the NB- anion radical strongly coupled by FeO+. This electron-transfer characteristic of the NB--FeO+ intermediate reveals itself in the S2 operator expectation value that exceeds its eigenvalue of S(S + 1) by almost 1.0. Further reaction steps necessary to obtain nitrosobenzene from this intermediate are discussed. One of the possible steps based on the abstraction of oxygen from the nitro group by a ferrous center is considered in detail. This reaction appears to be favorable at the pure DFT level, whereas the hybrid theory predicts small endothermicity for the process.
机译：首次利用密度泛函理论（DFT）结合混合和纯交换相关功能，研究了一氧化铁将硝基苯（NB）气相选择性还原为亚硝基苯（NSB）。如两个DFT所示，当与NB相互作用时，铁中心将电子提供给硝基，形成由FeO +牢固结合的NB-阴离子自由基。 NB-FeO +中间体的这种电子传递特性在S2算符期望值中显示出来，该期望值比S（S + 1）的特征值高出将近1.0。讨论了从该中间体获得亚硝基苯所必需的其他反应步骤。详细地考虑了基于亚铁中心从硝基中提取氧的可能步骤之一。在纯DFT水平上，该反应似乎是有利的，而混合理论预测该过程的吸热性较小。

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