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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Are DFT Methods Able to Predict Reduction Potentials of Ruthenium Nitrosyl Complexes Accurately?
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Are DFT Methods Able to Predict Reduction Potentials of Ruthenium Nitrosyl Complexes Accurately?

机译：DFT方法是否能够精确地预测钌亚硝基复合物的降低电位？

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摘要

The nitric oxide (NO) molecule is directly related to important physiological and physiopathological processes. Ruthenium tetraammine nitrosyl complexes can release NO from the [(RuNO+)-N-II](3+)/[(RuNO0)-N-II](2+) reduction potential. Experimentally, well established is the practice of determining the redox potential with relation to a reference redox pair. However, there is no agreement on the best methodology that allows the minimization of uncertainties, both experimental and theoretical results. Here, the reduction potential relative to a reference redox pair is obtained from calculated absolute potentials for the target complex: trans[Ru(NO)(L)(NH3)(4)](3+/2+) and reference pair: [Ru(bpy)(3)](3+/2+). The correlation between the calculated and experimental reduction potentials strongly depend on the DFT functional chosen. The best results were obtained with the GGA functional BP86, which showed deviations lower than 200 mV. The assignment of explicit solvent, in addition to continuum solvent influence, also appears as a relevant factor.
机译：一氧化氮（NO）分子与重要的生理和生理病理过程直接相关。钌四氨基亚硝基络合物可以从[（RUN O +） - N-II]（3 +）/ [（RUNO O）-N-II]（2+）降低电位释放NO。实验起见，成立了很好的是确定与参考氧化还原对有关的氧化还原电位。但是，没有关于最佳方法的达成协议，允许最小化不确定性，这两个实验和理论结果。这里，相对于参考氧化还原对的降低电位是从靶复合物的计算的绝对电位获得的：转酮（NO）（L）（NH 3）（4））（3 + / 2 +）和参考对：[ Ru（BPY）（3）]（3 + / 2 +）。计算和实验降低电位之间的相关性强烈取决于所选择的DFT功能。使用GGA功能BP86获得最佳结果，其显示出低于200mV的偏差。除了连续溶剂影响之外，显式溶剂的分配也表现为相关因素。

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