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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Matrix isolation infrared spectra and photochemistry of hydantoin
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Matrix isolation infrared spectra and photochemistry of hydantoin

机译：乙内酰脲的基质分离红外光谱和光化学

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摘要

Hydantoin (C_3H_4N_2O_2, 2,4-imidazolidinedione) was isolated in argon matrix at 10 K and its infrared spectrum and unimolecular photochemistry were investigated. The molecular structure of the compound was studied both at the DFT(B3LYP) and MP2 levels of approximation with valence triple- and quadruple-ζ basis sets (6-311++G(d,p); cc-pVQZ). It was concluded that the minima in the potential energy surfaces of the molecule correspond to C_1 symmetry structures. However, the energy barrier separating the two-equivalent-by-symmetry minima stays below their zero-point energy, which makes the C_s symmetry structure, which separates the two minima, the experimentally relevant one. The electronic structure of the molecule was studied in detail by performing the Natural Bond Orbital analysis of its electronic configuration within the DFT(B3LYP)/cc-pVQZ space. The infrared spectrum of the matrix isolated compound was fully assigned also with help of the theoretically predicted spectrum. Upon irradiation at λ = 230 nm, matrix-isolated hydantoin was found to photofragment into isocyanic acid, CO, and methylenimine
机译：在氩气中于10 K分离出乙内酰脲（C_3H_4N_2O_2，2,4-咪唑烷二酮），并对其红外光谱和单分子光化学进行了研究。该化合物的分子结构在DFT（B3LYP）和MP2近似水平下均以三价和四价ζ基价（6-311 ++ G（d，p）; cc-pVQZ）进行了研究。结论是分子的势能表面的最小值对应于C_1对称结构。但是，将两个按对称方式等效的最小值分开的能垒保持在其零点能量以下，这使得C_s对称结构将两个最小值分隔开，这是与实验相关的。通过在DFT（B3LYP）/ cc-pVQZ空间内对其电子构型进行自然键轨道分析，详细研究了该分子的电子结构。借助理论预测的光谱，还可以完全分配基质分离的化合物的红外光谱。在λ= 230 nm处照射后，发现基质分离的乙内酰脲会光碎成异氰酸，CO和亚甲基亚胺

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