Reactions of Uranium Atoms with Ammonia: Infrared Spectra and Quasi-Relativistic Calculations of the U:NH3, H2N-UH, and HN=UH2 Complexes

Wang XF; Andrews L; Marsden CJ

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Reactions of Uranium Atoms with Ammonia: Infrared Spectra and Quasi-Relativistic Calculations of the U:NH3, H2N-UH, and HN=UH2 Complexes

机译：铀原子与氨的反应：U：NH3，H2N-UH和HN = UH2配合物的红外光谱和拟相对论计算

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Ammonia molecules interact with U atoms, and the resulting U:NH3 complex rearranges upon visible irradiation to form the H2N-UH and HN= UH2 molecules in excess argon. These products are identified by functional group frequencies, (NH3)-N-15 and ND3 isotopic shifts, and comparison to frequencies calculated by using density functional theory. The N=U it bond in HN=UH2 is enhanced by partial triplebond character through N(2p) to U(5f) conjugation, which is comparable to that found in the analogous HN=ThH2 molecule. These products also form complexes with additional ammonia molecules in the matrix. The interesting higher-energy N UH3 complex is not formed.

机译：氨分子与U原子相互作用，生成的U：NH3配合物在可见光照射下发生重排，形成过量氩气中的H2N-UH和HN = UH2分子。这些产物通过官能团频率，（NH3）-N-15和ND3同位素位移以及与使用密度泛函理论计算的频率进行比较来识别。 HN = UH2中键合的N = U it通过N（2p）到U（5f）共轭的部分三键特征得到增强，这与类似的HN = ThH2分子中发现的相当。这些产物还与基质中的其他氨分子形成复合物。没有形成有趣的高能N UH3络合物。

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《Chemistry: A European journal》 |2008年第30期|共10页
作者
Wang XF; Andrews L; Marsden CJ;
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正文语种 eng
中图分类化学;
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density functional calculations; IR spectroscopy; matrix isolation; uranimine; uranium; DENSITY-FUNCTIONAL CALCULATIONS; IMIDO ANALOGS; TRIPLE BONDS; URANYL-ION; MOLECULES; METHYLIDENE; DFT; ACTIVATION; NITROGEN; THORIUM;

机译：密度泛函计算;红外光谱;基质分离;尿嘧啶;铀;密度函数计算;咪多模拟;三键;铀离子;分子;亚甲基;DFT;活化;氮;T;

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Reactions of Uranium Atoms with Ammonia: Infrared Spectra and Quasi-Relativistic Calculations of the U:NH3, H2N-UH, and HN=UH2 Complexes

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