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Ring contraction of metallacyclobutadiene to metallacyclopropene driven by π- and σ-aromaticity relay
π -Aromaticity is an important driving force in directing the synthesis of aromatic compounds; in contrast, reactions induced by σ -aromaticity are...
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On the aromaticity of actinide compounds
The chemistry of actinides has flourished since the late 2010s with the synthesis of new actinide complexes and clusters. On the theoretical side, a...
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φ-Aromaticity in prismatic {Bi6}-based clusters
The occurrence of aromaticity in organic molecules is widely accepted, but its occurrence in purely metallic systems is less widespread. Molecules...
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On the aromaticity of substituted benzene
The aromaticity of substituted benzenes is calculated employing the nucleus-independent chemical shift (NICS), gauge including magnetically induced...
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Structure-aromaticity-spectroscopy relationship in conjugated polymers
In this study, an effort has been made to analyze the aromaticity of oligomers of phenylenes and thiophenes, with the presence and absence of linkers...
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Aromaticity of Cope and Claisen rearrangements
Claisen and Cope rearrangements are [3,3]-sigmatropic rearrangements thermally activated that occur through six-membered transition states. Although...
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DFT and NBO computational calculations support Schleyer’s hyperconjugative enhancement of aromaticity concept
Nyulászi and Schleyer demonstrated that the aromaticity of 5,5-electropositive substituents cyclopentadiene is comparable to that of furan, calling...
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B6C8 and its anion: a planar dodecagon reinforced by the central strong B−B single bond and aromaticity
A quantum chemical calculation was performed to investigate the structural and bonding properties of B 6 C 8 − anion and B 6 C 8 neutral. The geometries of...
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Peripheral (anti)aromaticity in the singlet and triplet states of cyclopenta[fg]acenaphthylene, pyrrolo[2,1,5-cd]indolizine and 2a1 boracyclopenta[cd]indene: NICS scan approach
The π-electron count of cyclopenta[ fg ]acenaphthylene ( 1 ), pyrrolo[2,1,5- cd ]indolizine ( 2 ) and 2a 1 -boracyclopenta[ cd ]indene ( 3 ) reveals...
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Paradigms and Paradoxes: Fractional and Other Non-integer Charges in Chemistry—an Understanding of Aromaticity
In the current study, the energetics of fractionally (and indeed arbitrary non-integer) charged species is explicitly discussed for the enhanced...
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Relative Aromaticity of Pyrrole, Furan, Thiophene and Selenophene, and Their Diels–Alder Stereoselectivity
Thiophene has been suggested to have better aromatic character than pyrrole and furan for its poorest reactivity under Diels–Alder cycloadditions...
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Planar Octacoordinate Aluminium in Dual Aromatic AlBe4N4− Cluster
High level quantum chemical methods based on density functional theory and coupled cluster have been carried out to predict AlBe 4 N 4 − cluster...
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Ternary CE2Ba2 (E = As, Sb) Clusters: New Pentaatomic Planar Tetracoordinate Carbon Species with 18 Valence Electrons
18-valence-electron (ve) rule is one important guide for us to design planar tetracoordinate carbon (ptC) species. Using the “polarization of...
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Aryl–Cl vs heteroatom–Si bond cleavage on the route to the photochemical generation of σ,π-heterodiradicals
The photochemistry of aryl chlorides having a X-SiMe 3 group (X = O, NR, S, SiMe 2 ) tethered to the aromatic ring has been investigated in detail, with...
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BSinGe4−n+ (n = 0−2): prospective systems containing planar tetracoordinate boron (ptB)
The potential energy surface (PES) has been explored for BSi n Ge 4 −n + ( n = 0−2) systems using density functional theory (DFT). The global minima ( 1a , 1b ...
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ANALYSIS OF LOCALIZED ORBITALS IN AZABORA DERIVATIVES OF [8] ANNULENE: IN THE VIEWPOINT OF AROMATICITY AND INDUCED RING CURRENTS
AbstractThe electron density distributions among a series of [ 8 ] annulene (both ions and molecules) and its azabora derivatives, including its ions...
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On the aromaticity of uracil and its 5-halogeno derivatives as revealed by theoretically derived geometric and magnetic indexes
The problem of aromaticity in heterocyclic rings of uracil and its 5-halogenoderivatives (5XU) was analyzed theoretically by calculating modified...
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Heteroatom effects on aromaticity of five-membered rings in acenaphthylene analogs
The pattern of cyclic conjugation was thoroughly studied in the series of N- and P-acenaphthylene derivatives using several different aromaticity...
