Structure, Dynamics, and Magnetic Shieldings of Permanganate Ion in Aqueous Solution. A Density Functional Study

Michael Buhl

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Structure, Dynamics, and Magnetic Shieldings of Permanganate Ion in Aqueous Solution. A Density Functional Study

机译：水溶液中高锰酸根离子的结构，动力学和磁屏蔽。密度泛函研究

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Car-Parrinello molecular dynamics simulations have been performed for MnO_4~- in the gas phase and in aqueous solution. Dynamic averaging at ca. 300 K affords only minor changes for the mean Mn-O bond length with respect to the optimized value r_e = 1.622 A (BP86 value). Magnetic shieldings, evaluated at the GIAO-B3LYP level for snapshots along the trajectories, decrease upon going from the equilibrium values to the dynamic averages in water. For ~(55)Mn and ~(17)O, the resulting σ~(300K)-σ_e values amount to -36 and +31 ppm, respectively. The structure of the solvation shell around permanganate ion in water is characterized by the mean number of hydrogen-bonded solvent molecules (approximately 4) and by the g_(MnO) pair correlation function.

机译：在气相和水溶液中对MnO_4〜-进行了Car-Parrinello分子动力学模拟。动态平均约。 300 K相对于优化值r_e = 1.622 A（BP86值），平均Mn-O键长仅产生很小的变化。在GIAO-B3LYP级别评估的磁屏蔽沿轨迹的快照，随着从平衡值到水中的动态平均值的变化而减小。对于〜（55）Mn和〜（17）O，所得的σ〜（300K）-σ_e值分别等于-36和+31 ppm。水中高锰酸根离子周围的溶剂化壳的结构以氢键结合的溶剂分子的平均数（约4个）和g_（MnO）对相关函数为特征。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2002年第44期|共5页
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Michael Buhl;
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中图分类物理化学（理论化学）、化学物理学;
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1. Structure, Dynamics, and Magnetic Shieldings of Permanganate Ion in Aqueous Solution. A Density Functional Study [J] . Michael Buhl The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第44期

机译：水溶液中高锰酸根离子的结构，动力学和磁屏蔽。密度泛函研究
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Structure, Dynamics, and Magnetic Shieldings of Permanganate Ion in Aqueous Solution. A Density Functional Study

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