Topological ring-currents are defined as being pi-electron ring-current intensities in condensed, benzenoid hydrocarbons that (i) are calculated by the simplest Hückel-London-Pople- McWeeny method, (ii) are based on a molecular geometry of regular hexagons of carbon atoms, and (iii) are expressed as a ratio to the corresponding ring-current intensity calculated, by the same method, for benzene. Once a particular benzenoid hydrocarbon has been specified, such topological ring-currents are predetermined and do not further depend on any subjective (or other) parameters; they are, therefore, purely graph-theoretical indices, reliant solely on knowledge of a vertex-adjacency matrix for the graph representing the connectivity of the carbon atoms ...
National Institute of Chemistry, P.O. Box 3430, 1001 Ljubljana, Slovenia E-mail: mrandic@msn.com Rua...
Current-density maps are calculated at an ab initio level for the three symmetrical polycyclic aroma...
The π-electron ring-currents and bond-currents associated with the isomeric structures corazulene (1...
Comparison is made between three different indices that characterise the individual rings of a wide ...
This Thesis reports an empirical and mathematical appraisal of simple theories of the "ring-current"...
As a key diagnostic property of benzenoids and other polycyclic hydrocarbons, induced ring current h...
It is shown that the ring currents in perimeter hexagonal rings of Kekulean benzenoids, as estimated...
Benzene, planar cyclooctatetraene, and borazine have been taken into account as archetypal aromatic,...
Magnetically induced current susceptibilities and current pathways have been calculated for molecule...
Abstract. Comparison is made between three different indices that characterise the individual rings ...
A theoretical basis is established for relating the incidence of relatively \u27high\u27 and \u27low...
Calculation and visualisation of induced current density are important aids to the study of both aro...
Calculation and visualisation of induced current density are important aids to the study of both aro...
An algorithm ds described for the systematic numbering o,f benz,enoid hydrocarbons. The sum of decim...
In recent years conjugated molecules have been intensely studied by means of graph theory1 and a num...
National Institute of Chemistry, P.O. Box 3430, 1001 Ljubljana, Slovenia E-mail: mrandic@msn.com Rua...
Current-density maps are calculated at an ab initio level for the three symmetrical polycyclic aroma...
The π-electron ring-currents and bond-currents associated with the isomeric structures corazulene (1...
Comparison is made between three different indices that characterise the individual rings of a wide ...
This Thesis reports an empirical and mathematical appraisal of simple theories of the "ring-current"...
As a key diagnostic property of benzenoids and other polycyclic hydrocarbons, induced ring current h...
It is shown that the ring currents in perimeter hexagonal rings of Kekulean benzenoids, as estimated...
Benzene, planar cyclooctatetraene, and borazine have been taken into account as archetypal aromatic,...
Magnetically induced current susceptibilities and current pathways have been calculated for molecule...
Abstract. Comparison is made between three different indices that characterise the individual rings ...
A theoretical basis is established for relating the incidence of relatively \u27high\u27 and \u27low...
Calculation and visualisation of induced current density are important aids to the study of both aro...
Calculation and visualisation of induced current density are important aids to the study of both aro...
An algorithm ds described for the systematic numbering o,f benz,enoid hydrocarbons. The sum of decim...
In recent years conjugated molecules have been intensely studied by means of graph theory1 and a num...
National Institute of Chemistry, P.O. Box 3430, 1001 Ljubljana, Slovenia E-mail: mrandic@msn.com Rua...
Current-density maps are calculated at an ab initio level for the three symmetrical polycyclic aroma...
The π-electron ring-currents and bond-currents associated with the isomeric structures corazulene (1...