The gauge including magnetically induced current method

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.

Quasi-aromaticity—what does it mean?

“…25 Important conclusion can be drawn from investigation of the currents induced by external magnetic field perpendicular to the molecular plane. [150][151][152] In aromatic rings the diatropic (anticlockwise) ring currents are observed. 153 In the case of cyclic forms of orthoacylphenols and their lithium analogues it was proved that neither Li + nor H + contribute to aromatic π-electron delocalisation.…”

Information on Gas‐Phase Diatomic Molecules from Magnetically Induced Current Densities

“…[10][11][12] This technique has been applied to benzene and other planar structures where the current is sustained by a ring of chemically bonded atoms. [1,11,[13][14][15][16][17] Under the action of an applied external field, current flows through all chemical bonds.…”

Trimethylaluminium: Bindungsverhältnisse nach Ladungs‐ und Stromtopologie

“…Für Al 2 Me 6 haben wir einen molekularen Gesamtstrom von 1.5 nAT À1 (diatrop) berechnet. [38] Aufd er Grundlage dieses Wertes und des erläuterten magnetischen Kriteriums schließen wir erneut die Hypothese einer zentralen Al-Al-Bindung in Al 2 Me 6 aus.E ine Inspektion des Stromlinienplots des induzierten Stromdichtefelds (Abbildung 4) zeigt zwei diatrope Wirbel nahe am verbrü-ckenden C-Atom, die ihren Ursprung weder in der C-HBindung haben noch Atom-zentriert sind. Daher schließen wir, dass diese beiden Wirbel (Stagnationspunkte (SP) [39] in Abbildung 4) Stromsignaturen von 2e3z-Bindungen sind (Al-C-Al).…”