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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Study on potassium iso -propylxanthate and its decomposition products: Experimental 13C CP/MAS NMR Combined with DFT calculations
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Study on potassium iso -propylxanthate and its decomposition products: Experimental 13C CP/MAS NMR Combined with DFT calculations

机译：异丙基黄原酸钾及其分解产物的研究：实验13C CP / MAS NMR结合DFT计算

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摘要

Solid-state ~(13)C NMR is believed to be a valuable tool for studying adsorption and speciation of xanthates on sulfide mineral surfaces, but to do that, model compounds of possible xanthate species need to be investigated. ~(13)C NMR chemical shift tensors for molecular fragments of potassium iso-propylxanthate and six of its decomposition products have been determined by combining DFT calculations and ~(13)C CP/MAS NMR experiments. DFT calculations were performed in NWChem using GIAO method for the NMR shielding tensor calculations. The results of the calculations are in good agreement with experimental data. In the -XCYZ moiety (X, Y, Z = O, S), the more sulfur atoms, the more deshielded the chemical shift becomes and the larger the span of the chemical shift tensor. The Δ_(11) principal value has the largest influence on the span, decreasing when the number of sulfur atoms decreases and the number of oxygen atoms increases. The significant differences in chemical shifts make it possible to distinguish between different species and, hence, in future studies, interpret surface speciation. The tensor parameters can also aid in the interpretation.
机译：固态〜（13）C NMR被认为是研究黄药在硫化物矿物表面上的吸附和形态的一种有价值的工具，但为此，需要研究可能的黄药物种的模型化合物。结合DFT计算和〜（13）C CP / MAS NMR实验，确定了异丙基黄原酸钾及其六个分解产物的〜（13）C NMR化学位移张量。 DFT计算是在NWChem中使用GIAO方法进行的，用于NMR屏蔽张量的计算。计算结果与实验数据吻合良好。在-XCYZ部分（X，Y，Z = O，S）中，硫原子越多，化学位移变得越脱屏蔽，并且化学位移张量的跨度越大。 Δ_（11）主值对跨度的影响最大，当硫原子数减少而氧原子数增加时则减小。化学位移的显着差异使区分不同物种成为可能，因此，在未来的研究中，可以解释表面形态。张量参数也可以帮助解释。

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