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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ring Currents and Magnetic Properties of s-Indacene, an Archetypal Paratropic, Non-Antiaromatic Molecule
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Ring Currents and Magnetic Properties of s-Indacene, an Archetypal Paratropic, Non-Antiaromatic Molecule

机译：s-茚并d，一种典型的抛物面，非抗芳族分子的环电流和磁性

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摘要

Magnetic susceptibility and nuclear magnetic shielding at the nuclei of s-indacene have been evaluated by a series of different approximations and a large Gaussian basis set. An ab initio model of magnetic field induced current density was developed, showing that intense paramagnetic flow takes place within the π electrons. It causes strong upfield chemical shift of protons attached to hexagonal and pentagonal rings. The magnetic susceptibility tensor is typical of a diamagnetic molecule but is characterized by small anisotropy. Group-theoretical methods developed by Steiner and Fowler indicate that s-indacene can be classified as a 2p + 4d system, in which the paramagnetic circulation of two electrons in the highest occupied orbital of B_g symmetry overwhelms the diamagnetic flow of four electrons in occupied A_u orbitals. Because of its unique structural and magnetic properties, s-indacene can be described as a limit system between the classes of aromatic and antiaromatic molecules.
机译：通过一系列不同的近似方法和一个大的高斯基集，对s-茚并四烯核的磁化率和核磁屏蔽进行了评估。建立了一个从头算的磁场感应电流密度模型，该模型表明在π电子内发生强烈的顺磁流。它会引起附着在六角环和五边形环上的质子发生强烈的高场化学位移。磁化率张量是抗磁性分子的典型特征，但具有小的各向异性。 Steiner和Fowler提出的群论方法表明s-茚并四烯可以归类为2p + 4d系统，其中B_g对称性最高占据轨道中的两个电子的顺磁循环压倒了A_u中四个电子的反磁流。轨道。由于其独特的结构和磁性，可将s-茚并二烯描述为芳香族和抗芳香族分子类别之间的限制体系。

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