The interaction of trans-W(N₂)₂(dppe)₂ (1; dppe = 1,2-bis(diphenylphosphino)ethane) with relatively weak acids (p-nitrophenol, fluorinated alcohols, CF₃COOH) was studied by means of variable temperature IR and NMR spectroscopy and complemented by DFT/B3PW91-D3 calculations. The results show, for the first time, the formation of a hydrogen bond to the coordinated dinitrogen, W–N≡N···H–O, that is preferred over H-bonding to the metal atom, W···H–O, despite the higher proton affinity of the latter. Protonation of the core metal—the undesirable side step in the conversion of N₂ to NH₃—can be avoided by using weaker and, more importantly, bulkier acids.

中文翻译：

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氢键和质子转移至反式W（N ₂）₂（dppe）_2中的立体和酸度控制

通过以下方法研究了反式W（N ₂）₂（dppe）₂（1 ; dppe = 1,2-双（二苯基膦基）乙烷）与相对弱酸（对硝基苯酚，氟化醇，CF ₃ COOH）的相互作用DIR / B3PW91-D3计算补充了可变温度IR和NMR光谱。结果首次表明，与配位二氮W–N≡N···H–O形成氢键，这比与金属原子W···H–H的氢键相比更受青睐。 O，尽管后者的质子亲和力更高。芯金属的质子化-N ₂转化为NH _3时不希望出现的副步骤-可以通过使用较弱且更重要的是较大体积的酸来避免。