Results 21 to 30 of about 5,976 (269)
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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Photoreactivity Driven by Excited State Aromaticity Gain or Antiaromaticity Relief.
Chemistry, 2023 Gain of aromaticity or relief of antiaromaticity along a reaction path are important factors to consider in mechanism studies. Analysis of such changes along potential energy surfaces has historically focused on reactions in the electronic ground state ...
Jiajie Yan +3 more
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On the antiaromatic–aromatic–antiaromatic transition of the stacked cyclobutadiene dimer
Physical Chemistry Chemical Physics, 2023 We have studied the changes in the aromatic nature of two cyclobutadiene (C4H4) molecules on decreasing the intermolecular distance and approaching the cubane structure in a face-to-face fashion.
Mesías Orozco‐Ic, Dage Sundholm
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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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Aromaticity and Antiaromaticity in the Excited States of Porphyrin Nanorings
Journal of Physical Chemistry Letters, 2019 Aromaticity can be a useful concept for predicting the behavior of excited states. Here we show that π-conjugated porphyrin nanorings exhibit size-dependent excited-state global aromaticity and antiaromaticity for rings containing up to eight porphyrin ...
Martin D. Peeks +6 more
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An antiaromatic-walled nanospace [PDF]
Nature, 2019 Over the past few decades, several molecular cages, hosts and nanoporous materials enclosing nanometre-sized cavities have been reported1-5, including coordination-driven nanocages6. Such nanocages have found widespread use in molecular recognition, separation, stabilization and the promotion of unusual chemical reactions, among other applications3-10.
Yamashina, Masahiro +5 more
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ChemistryOpen, 2023 The construction of 1,2‐position‐connected azulene oligomers was achieved. In the crystal packing structure of the terazulene, two molecules of (Ra)‐ and (Sa)‐configurations formed a pair.
Prof. Dr. Takahiro Tsuchiya +2 more
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How do the Hückel and Baird Rules Fade away in Annulenes?
Molecules, 2020 Two of the most popular rules to characterize the aromaticity of molecules are those due to Hückel and Baird, which govern the aromaticity of singlet and triplet states.
Irene Casademont-Reig +3 more
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