Concealed antiaromaticity [version 1; peer review: 1 approved, 2 approved with reservations] [PDF]
Open Research EuropeThe literature reports numerous molecules claimed to be antiaromatic because of a formal 4n π-electron system. However, this neglects the actual local aromaticity of the molecules, which often feature multiple subunits with [4n+2] π-electrons besides the
Florian Glöcklhofer
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Photocyclization of Alkenes and Arenes: Penetrating Through Aromatic Armor with the Help of Excited State Antiaromaticity [PDF]
ChemistryThis review focuses on photocyclization reactions involving alkenes and arenes. Photochemistry opens up synthetic opportunities difficult for thermal methods, using light as a versatile tool to convert stable ground-state molecules into their reactive ...
Nikolas R. Dos Santos +2 more
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Theoretical monitoring of aromaticity induction from noble gases to Borole structure [PDF]
Scientific ReportsDensity functional theory (DFT) calculations were conducted to examine the inductive charge transferring from noble gas (Ng) atoms to borole structure. The calculations indicate that all noble gas atoms especially heavier ones can induce charge to the B ...
Ayda Atri +2 more
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Reactivity umpolung of the cycloheptatriene core in hexa(methoxycarbonyl)cycloheptatriene [PDF]
Beilstein Journal of Organic ChemistryA reactivity umpolung approach for the derivatization of cycloheptatrienes was extended to hexa(methoxycarbonyl)cycloheptatriene, which forms the corresponding anion reactive towards electrophiles.
Dmitry N. Platonov +4 more
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Pyridine‐Fused Bis(azacorrole)s: Easily Accessible NIR III Absorbing Cation Radicals and Biradicaloids of Antiaromatic Ground State [PDF]
Advanced ScienceA family of pyridine‐fused bis(porphyrinoids) is obtained, including constitutionally isomeric bis(azacorrole)s, azacorrole‐oxacorrole, as well as azacorrole‐norcorrole heterodimers by two distinct synthetic approaches.
Sha Li +6 more
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A fully conjugated meso-boron-substituted porphyrinoid combining Lewis acidity with redox-switchable aromaticity [PDF]
Nature CommunicationsThe structural motif of porphyrin is relevant for many essential biological processes and has emerged as a versatile component of functional materials. Here, we introduce a thiophene-based porphyrinogen having electron-deficient boron atoms in all four ...
Manuel Buckel +8 more
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Structures and electron affinity energies of polycyclic quinones
Heliyon, 2022 In this study, quinoid structures, semiquinone radical structures, and electron affinity energies (EAEs) of many polycyclic quinones containing heteroatoms (O, B, and F) or heterocycles (pyrrole, imidazole, and pyrazine) were calculated.
Xucheng Wang +4 more
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Magnetic Shielding Study of Bonding and Aromaticity in Corannulene and Coronene
Chemistry, 2021 Bonding and aromaticity in the bowl-shaped C5v and planar D5h geometries of corannulene and the planar D6h geometry of coronene are investigated using 3D isosurfaces and 2D contour plots of the isotropic magnetic shielding σiso(r) and, for planar ...
Peter B. Karadakov
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Singlet/Triplet State Anti/Aromaticity of CyclopentadienylCation: Sensitivity to Substituent Effect
Chemistry, 2021 It is well known that singlet state aromaticity is quite insensitive to substituent effects, in the case of monosubstitution. In this work, we use density functional theory (DFT) calculations to examine the sensitivity of triplet state aromaticity to ...
Milovan Stojanović +2 more
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Chemistry, 2021 Polycyclic aromatic hydrocarbons (PAH) are a prominent substance class with a variety of applications in molecular materials science. Their electronic properties crucially depend on the bond topology in ways that are often highly non-intuitive.
Felix Plasser
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