1,3-diketone fluids and their complexes with iron

Walter M.; Amann T.; Li K.; Kailer A.; Rühe J.; Moseler M.

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1,3-diketone fluids and their complexes with iron

机译：1,3-二酮油及其与铁的络合物

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Tribological experiments with 1,3-diketone fluids in contact with iron surfaces show ultralow friction, which was suggested to be connected to the formation of iron complexes. In order to support this assumption, we calculate infrared and optical spectra of various substituted 1,3-diketones and their iron complexes using gradient-corrected density functional theory (DFT). The description of the complexes requires the application of the DFT+U scheme for a correct prediction of the high spin state on the central iron atom. With this approach, we obtain excellent agreement between experiment and simulation in infrared and optical spectra, allowing for the determination of 1,3-diketone tautomeric forms. The match in the spectra of the complex strongly supports the assumption of iron complex formation by these lubricants.

机译：1,3-二酮流体与铁表面接触的摩擦学实验表明，摩擦极低，这与铁络合物的形成有关。为了支持此假设，我们使用梯度校正的密度泛函理论（DFT）计算了各种取代的1,3-二酮及其铁配合物的红外光谱和光谱。配合物的描述要求应用DFT + U方案正确预测中心铁原子上的高自旋态。通过这种方法，我们在红外和光谱实验与仿真之间获得了极好的一致性，从而可以确定1,3-二酮互变异构形式。配合物光谱的匹配强烈支持了这些润滑剂形成铁配合物的假设。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2013年第16期|共8页
作者
Walter M.; Amann T.; Li K.; Kailer A.; Rühe J.; Moseler M.;
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正文语种 eng
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1; 3-diketone; iron; Tribological experiments;

机译：1;3-二酮;铁;摩擦学实验;

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1,3-diketone fluids and their complexes with iron

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