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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Photochemistry of Acetohydroxamic Acid in Solid Argon. FTIR and Theoretical Studies
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Photochemistry of Acetohydroxamic Acid in Solid Argon. FTIR and Theoretical Studies

机译：固体氩气中乙酰羟基酸的光化学。 FTIR和理论研究

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The products formed during exposure of the CH3CONHOH/Ar (AHA/Ar) matrices to the full output of the Xe lamp and to 225 nm OPO radiation are studied. The irradiation promotes the isomerization, 1Z - 1E, and AHA photodissociation reactions. Four pairs of coproducts are experimentally found to appear in the photolysis, they form the complexes: CH3OH center dot center dot center dot HNCO (1), H2O center dot center dot center dot CH3NCO (2), H2O center dot center dot center dot CH3CNO (3) and CO center dot center dot center dot CH3NHOH (4). The structures of the complexes were optimized at the MP2 computational level with the 6-311++G(2d,2p) and aug-cc-pVTZ basis sets. Three local minima were predicted for the complex (1), two for the complexes (2) and (3) and four local minima were found for the complex (4). The comparison of the theoretical spectra with the experimental ones allowed us to determine the structures of the complexes formed in the matrix. The mechanisms of the reaction channels leading to formation of the four coproducts are proposed. It is concluded that the first step in formation of the (1), (2) and (3) complexes is the scission of the N-O bond whereas the creation of the complex (4) is due to the cleavage of the C-N bond.
机译：研究了在CH3CONHOH / AR（AHA / AR）矩阵暴露于XE灯和225nm OPO辐射的全输出期间的产品。辐照促进异构化，1Z - ＆ 1E，和AHA光度解除反应。通过实验发现四对副族，它们形成了光解，它们形成了复合物：CH3OH中心DOT中心点中心点HNCO（1），H2O中心点中心DOT中心点CH3NCO（2），H2O中心点中心DOT中心点CH3CNO （3）和CO中心点中心点中心点CH3NHOH（4）。用6-311 ++ G（2D，2P）和AUG-CC-PVTZ基集在MP2计算水平上优化复合物的结构。预测三个局部最小值对于复合物（1），两个用于复合物（2）和（3），并为复合物（4）发现四种局部最小值。具有实验性的理论光谱的比较允许我们确定在基质中形成的复合物的结构。提出了导致形成四种副产物的反应通道的机制。得出结论，形成（1），（2）和（3）个配合物的第一步是N-O键的群体，而复合物（4）的产生是由于C-N键的切割。

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