The gauge including magnetically induced current method
The gauge including magnetically induced current method
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DOI：
10.1039/c1cp21812c
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发表时间：
2011-01-01
影响因子：
3.3
通讯作者：
Sundholm, Dage
中科院分区：
文献类型：
--
作者：
Fliegl, Heike;Taubert, Stefan;Sundholm, Dage
概述了最近开发的测量仪的应用，包括磁感应电流法（GIMIC）。 GIMIC 方法用于获得分子中的磁感应电流密度。它提供了有关分子中电子离域、芳香特征和电流路径的详细信息。该方法已应用于碳氢化合物、复杂多环有机纳米环、莫比乌斯扭曲分子、无机和全金属分子环以及开壳层物质的芳香性研究。最近对氢键分子的研究表明，GIMIC 也可用于估计氢键强度，而无需破坏系统。初步结果表明 GIMIC 在研究附着在模拟分子电导率测量的簇上的分子中的电流传输方面的适用性。回顾并讨论了 GIMIC 方法的优点和局限性。
An overview of applications of the recently developed gauge including magnetically induced current method (GIMIC) is presented. The GIMIC method is used to obtain magnetically induced current densities in molecules. It provides detailed information about electron delocalization, aromatic character, and current pathways in molecules. The method has been employed in aromaticity studies on hydrocarbons, complex multi-ring organic nanorings, Mobius twisted molecules, inorganic and all-metal molecular rings and open-shell species. Recent studies on hydrogen-bonded molecules indicate that GIMIC can also be used to estimate hydrogen-bond strengths without fragmentation of the system. Preliminary results are presented on the applicability of GIMIC for investigating current transport in molecules attached to clusters simulating molecular conductivity measurements. Advantages and limitations of the GIMIC method are reviewed and discussed.