The effect of two types of dibenzoannulation of pentalene on molecular energies and magnetically induced currents

The effect of two types of dibenzo-fusion of pentalene in the singlet and triplet states on its molecular energies and magnetically induced ring currents was examined via density functional calculations. The isomerization energy decomposition analysis (IEDA) together with the calculated aromaticity...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2019-02, Vol.21 (6), p.3250-3263
Hauptverfasser:	Baranac-Stojanović, Marija, Stojanović, Milovan
Format:	Artikel
Sprache:	eng
Schlagworte:	Aromaticity Atomic energy levels Benzene Bonding strength Density Hydrocarbons Isomerization Isomers Mathematical analysis Ring currents Topology
Online-Zugang:	Volltext
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