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Phys Chem Chem Phys. 2011 Dec 14;13(46):20500-18. doi: 10.1039/c1cp21812c. Epub 2011 Sep 12.

The gauge including magnetically induced current method.

Author information

1
Department of Chemistry, Laboratory for Instruction in Swedish, University of Helsinki, A. I. Virtanens Plats 1, P. O. Box 50, FI-00014 Helsinki, Finland. Heike.Fliegl@helsinki.fi

Abstract

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, Möbius 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.

PMID:
21909556
DOI:
10.1039/c1cp21812c

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