By employing density functional theory (DFT) calculations we show that mono- and disilicon substitution in polycyclic aromatic hydrocarbons, having two to four benzene units, quenches their triplet state antiaromaticity by creating Hückel aromatic (poly)benzenoid subunit(s) and weakly antiaromatic, or almost nonaromatic silacycle. Therefore, such systems are predicted to be globally aromatic in both the ground state and the first excited triplet state. Putting the silicon atom(s) into various positions of a hydrocarbon provides an opportunity to tune the singlet-triplet energy gaps. They depend on the global aromaticity degree which, in turn, depends on the type of aromatic carbocyclic subunit(s) and the extent of their aromaticity. On the ...
The paper reviews the polyanionic hexagons of silicon and germanium, focusing on aromaticity. The ch...
A density functional theory study on olefins with five-membered monocyclic 4n and 4n+2 -electron sub...
A bridge between classical organic polycyclic aromatic hydrocarbons (PAH) and closo borohydride clus...
By employing density functional theory (DFT) calculations we show that mono- and disilicon substitu...
Aromaticity–antiaromaticity switch upon singlet–triplet transition of some biologically and syntheti...
Benzene represents the showcase of Hückel aromaticity. The silicon analog, hexasilabenzene, has cons...
The central theme of this thesis is the ability to tune various molecular properties by controlling ...
Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of application...
Density functional theory calculations (B3LYP) have been carried out to investigate the 4p-electron ...
Density functional theory calculations have been performed to explore the substituent effect on benz...
Triplet‐state aromaticity has been recently proposed as a strategy for designing functional organic ...
We have studied the topological and local aromaticity of BN-substituted benzene, pyrene, chrysene, t...
The main focus of this thesis is on the aromaticity of the ground state and electronically excited s...
Recently, we presented a molecular orbital (MO) model of aromaticity that explains, in terms of simp...
Aromaticity is a key concept in chemistry, used by chemists to explain the structure, stability, and...
The paper reviews the polyanionic hexagons of silicon and germanium, focusing on aromaticity. The ch...
A density functional theory study on olefins with five-membered monocyclic 4n and 4n+2 -electron sub...
A bridge between classical organic polycyclic aromatic hydrocarbons (PAH) and closo borohydride clus...
By employing density functional theory (DFT) calculations we show that mono- and disilicon substitu...
Aromaticity–antiaromaticity switch upon singlet–triplet transition of some biologically and syntheti...
Benzene represents the showcase of Hückel aromaticity. The silicon analog, hexasilabenzene, has cons...
The central theme of this thesis is the ability to tune various molecular properties by controlling ...
Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of application...
Density functional theory calculations (B3LYP) have been carried out to investigate the 4p-electron ...
Density functional theory calculations have been performed to explore the substituent effect on benz...
Triplet‐state aromaticity has been recently proposed as a strategy for designing functional organic ...
We have studied the topological and local aromaticity of BN-substituted benzene, pyrene, chrysene, t...
The main focus of this thesis is on the aromaticity of the ground state and electronically excited s...
Recently, we presented a molecular orbital (MO) model of aromaticity that explains, in terms of simp...
Aromaticity is a key concept in chemistry, used by chemists to explain the structure, stability, and...
The paper reviews the polyanionic hexagons of silicon and germanium, focusing on aromaticity. The ch...
A density functional theory study on olefins with five-membered monocyclic 4n and 4n+2 -electron sub...
A bridge between classical organic polycyclic aromatic hydrocarbons (PAH) and closo borohydride clus...