Add to ORKGThe commonly accepted opinion that the thermodynamic stability of isomeric benzenoid hydrocarbons (assessed by their total π-electron energy and various resonance energies) increases with increasing number of Kekulé structures is shown to be violated in numerous cases. The smallest examples of such anomalous behavior are two hexacyclic pericondensed benzenoids of formula C24H14 and several pairs of heptacyclic catacondensed benzenoids of formula C30H18
We have quantum chemically analyzed how the stability of small and larger polycyclic aromatic hydroc...
The applicability of the Hall rule (linear relation between the total π-electron energy and the numb...
A new, simple, relation is established between the total π-electron energy and the HOMO-LUMO gap, ap...
Abstract: In families of benzenoid isomers, the species with the greatest and smallest value of the ...
The existence of Kekulé structures in a benzenoid system is the first fundamental problem in the top...
833-836Three novel lower bounds for the total π-electron energy of benzenoid hydrocarbons have been ...
AbstractAfter a short historical introduction the role of Kekulé structures in theoretical chemistry...
Two empirical rules are formulated for the topological resonance energy (TRE) of benzenoid hydrocarb...
1615-1618The π-electrons can be distributed into the rings of a benzenoid molecule by means of a re...
454-457In families of benzenoid isomers, the molecules with maximum (minimum) Kekulé structure count...
The Clar aromatic sextet theory can provide a qualitative description of the dominant modes of cycli...
(Chemical Equation Presented) The enhanced stability of bent or kinked polycyclic benzenoids over li...
Enumeration of Kekule structures is reported for five classes of helical benzenoids using the Gordon...
In order to determine the most important resonance structures in the description of benzenoid hydroc...
13-17Relations are established between the π-electron content (EC) and the π-electron energy elect...
We have quantum chemically analyzed how the stability of small and larger polycyclic aromatic hydroc...
The applicability of the Hall rule (linear relation between the total π-electron energy and the numb...
A new, simple, relation is established between the total π-electron energy and the HOMO-LUMO gap, ap...
Abstract: In families of benzenoid isomers, the species with the greatest and smallest value of the ...
The existence of Kekulé structures in a benzenoid system is the first fundamental problem in the top...
833-836Three novel lower bounds for the total π-electron energy of benzenoid hydrocarbons have been ...
AbstractAfter a short historical introduction the role of Kekulé structures in theoretical chemistry...
Two empirical rules are formulated for the topological resonance energy (TRE) of benzenoid hydrocarb...
1615-1618The π-electrons can be distributed into the rings of a benzenoid molecule by means of a re...
454-457In families of benzenoid isomers, the molecules with maximum (minimum) Kekulé structure count...
The Clar aromatic sextet theory can provide a qualitative description of the dominant modes of cycli...
(Chemical Equation Presented) The enhanced stability of bent or kinked polycyclic benzenoids over li...
Enumeration of Kekule structures is reported for five classes of helical benzenoids using the Gordon...
In order to determine the most important resonance structures in the description of benzenoid hydroc...
13-17Relations are established between the π-electron content (EC) and the π-electron energy elect...
We have quantum chemically analyzed how the stability of small and larger polycyclic aromatic hydroc...
The applicability of the Hall rule (linear relation between the total π-electron energy and the numb...
A new, simple, relation is established between the total π-electron energy and the HOMO-LUMO gap, ap...