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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vacuum ultraviolet (VUV) photodecomposition of urea isolated in cryogenic matrix: First detection of isourea
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Vacuum ultraviolet (VUV) photodecomposition of urea isolated in cryogenic matrix: First detection of isourea

机译：低温基质中分离出的尿素的真空紫外（VUV）光分解：异脲的首次检测

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摘要

Vacuum ultraviolet (VUV) irradiation at wavelengths of lambda > 160 nm of urea-h(4) (NH2CONH2) and urea-d(4) (ND2COND2) has been monitored by Fourier transform infrared spectroscopy in argon and xenon matrixes. Several primary photoproducts, such as HNCO:NH3 (isocyanic acid:ammonia), CO:N2H4 (carbon monoxide: hydrazine) molecular complexes, and isourea (H2N(OH)C=NH), which is reported for the first time, were characterized. The assignment of complexes was achieved by co-depositing the pairs of respective species, whereas the isourea identification was based on the comparison between the experimental and theoretical (B3LYP) infrared spectra. Isourea is found in the argon matrix in its most stable (s-Z)-(E) configuration. It is an intermediate in the VUV decomposition process; its dehydration leads to the NH2CN:H2O complex. In the xenon matrix, the photochemistry of urea yields the HNCO:NH3 complex as a major product, whereas the CO:N2H4 complex is observed in trace amounts. The observed differences between the argon and xenon matrixes suggest the crossing between S, and T, potential surfaces of urea to be responsible for the formation of the HNCO:NH3 complex. A comparison is also performed with other carboxamides, such as formamide (HCONH2) or acetamide (CH3CONH2).
机译：已通过傅立叶变换红外光谱法在氩气和氙气矩阵中监测了λ> 160 nm的脲-h（4）（NH2CONH2）和脲-d（4）（ND2COND2）波长的真空紫外（VUV）辐射。表征了几种主要的光产物，例如首次报道的HNCO：NH3（异氰酸：氨），CO：N2H4（一氧化碳：肼）分子络合物和异脲（H2N（OH）C = NH）。 。配合物的分配是通过共同沉积各对物质来实现的，而异脲的鉴定则基于实验和理论（B3LYP）红外光谱之间的比较。 Isourea以最稳定的（s-Z）-（E）构型存在于氩气基质中。它是VUV分解过程中的中间体。其脱水导致形成NH2CN：H2O络合物。在氙气基质中，尿素的光化学反应将HNCO：NH3络合物作为主要产物生成，而观察到的CO：N2H4络合物则为痕量。氩气和氙气基质之间观察到的差异表明，尿素的潜在表面S和T之间有交叉点，这些表面负责形成HNCO：NH3络合物。还与其他羧酰胺（如甲酰胺（HCONH2）或乙酰胺（CH3CONH2））进行了比较。

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