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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Correlation between the out-of-plane components of magnetizability and central magnetic shielding in unsaturated cyclic molecules
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Correlation between the out-of-plane components of magnetizability and central magnetic shielding in unsaturated cyclic molecules

机译：不饱和环状分子中平面化成分的磁化强度与中心磁屏蔽的相关性

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摘要

A simple classical model of magnetic-field induced π-electron flow is discussed, showing that the contribution to the α_σ out-of-plane component of the virtual magnetic shielding provided by π-ring currents, at points P along the C_n axis of cyclic planar unsaturated hydrocarbons C_nH_n with D_(nh) symmetry, in the presence of a magnetic field B_(ext) at right angles to the α_h plane, is, with good approximation, connected with the π-electron contribution to the out-of-plane component of the magnetizability, ?_(∥). The relationship is α_(∥)(h) = (μ_0/2π)(s~2 + h~2)~(3/2)? _(∥), where s is the distance of a C nucleus from the center of the carbon ring, and h is the distance of P from α_h. The ring current susceptibility, that is, the strength of the π currents, expressed in nA/T (nano ampère per tesla) within the SI system of units, is given by ?I/?B_(ext) = ?σ/(πs~2), which can be used as a reliable virtual measure of magnetotropicity and relative π-electron mobility in isoelectronic systems. Criteria for the practicality of the proposed ring current model are discussed.
机译：讨论了一个简单的经典磁场诱导π电子流模型，该模型表明，在沿循环C_n轴的P点上，由π环电流提供的虚拟磁屏蔽的α_σ平面外分量的贡献在垂直于α_h平面存在磁场B_（ext）的情况下，对称性为D_（nh）的平面不饱和烃C_nH_n与π电子对平面外的贡献密切相关磁化率的分量，Δ_（∥）。关系是α_（∥）（h）=（μ_0/2π）（s〜2 + h〜2）〜（3/2）？ _（∥），其中s是C核距碳环中心的距离，h是P距α_h的距离。振铃电流的敏感性，即π电流的强度，以SI单位制内的nA / T（每特斯拉纳米安培）表示，由？I /？B_（ext）=？σ/（πs 〜2），可以用作等电子系统中磁致性和相对π电子迁移率的可靠虚拟度量。讨论了提出的环形电流模型的实用性的标准。

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