Results 11 to 20 of about 22,828 (309)

Aromaticity Rules

Nature Chemistry, 2022
In 1931, Erich Hückel published a landmark paper and the seed of the now-famous 4n+2 rule for aromaticity in annulenes that bears his name. Electron counting has since been extended to other classes of compounds, resulting in a multitude of rules aiming ...
Solà i Puig, Miquel
core   +4 more sources

Supramolecular aromaticity

Journal of Molecular Structure, 2014
We report experimental and theoretical evidences for supramolecular aromaticity as a new concept to be widely used in researches about molecular crystals.
KARABIYIK, HANDE, SEVİNÇEK, RESUL, KARABIYIK, HASAN   +2 more
core   +4 more sources

py.Aroma: An Intuitive Graphical User Interface for Diverse Aromaticity Analyses [PDF]

Chemistry
The nucleus-independent chemical shift (NICS) criterion plays a significant role in evaluating (anti-)aromaticity. While being readily accessible even for non-computational chemists, adding ghost atoms for multi-points NICS evaluations poses a ...
Zhe Wang
doaj   +3 more sources

Aromaticity and Antiaromaticity: How to Define Them

Chemistry
Aromaticity and antiaromaticity are concepts that are often used to explain and predict the physical and chemical properties of cyclic conjugated compounds.
Marija Baranac-Stojanović
doaj   +2 more sources

Aromaticity: quo vadis [PDF]

, 2023
Aromaticity is one of the most deeply rooted concepts in chemistry. But why, if two-thirds of existing compounds can be classified as aromatic, is there no consensus on what aromaticity is? σ−, π−, δ−, spherical, Möbius, or all-metal aromaticity… why are
Lazzeretti, Paolo, Anderson, Harry L, Petrukhina, Marina, Wu, Judy I, Foroutan-Nejad, C., Fernking, G., Sundholm, D., Frenking, Gernot, Wu, J. I., Lazzaretti, P., Wu, Judi I., Merino, Gabriel, Solà, Miquel, Sundholm, Dage, Merino, G., Solà i Puig, Miquel, Restrepo, Albeiro R, Restrepo, Albeiro, Fernández, Israel, Anderson, Harry L., Wu, Jishan, Petrukhina, Marina A., Restrepo, A., Solà, M., Wu, J., Wu, Judy I., Petrukhina, M. A., Cossío, F. P., Foroutan-Nejad, Cina, Petrukhina, Marina A, Cossio, Fernando P., Fernández López, Israel, Anderson, H. L., Cossío Mora, Fernando Pedro, Lazzaretti, Paolo, Cossío, Fernando P   +35 more
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Quantifying the electronic dimension of global aromaticity in macrocycles [PDF]

, 2023
Characteristic magnetic shielding patterns are commonly associated with ring currents, and therefore aromaticity, in large molecular structures. However, the relationship between ring currents and aromaticity is controversial, and this problem is not ...
David, Bradley, Bethany, Hillier, Martin, Peeks   +2 more
core   +2 more sources

Does φ-Aromaticity exist in prismatic {Bi6}-based clusters? [PDF]

, 2023
In a recent paper (Peerless et al. Nat. Chem. 15, 347-356, (2023)), the authors isolated the heterometallic cluster containing at its heart the prismatic {Bi6}-based cluster.
Dariusz, Szczepanik, Miquel, Solà
core   +2 more sources

Aromaticity Reversal Induced by Vibrations in Cyclo[16]carbon [PDF]

, 2023
Aromaticity is typically regarded as an in-trinsic property of a molecule. It is often correlated with electron delocalization, stability, and other properties. Small variations in the molecular geometry usually result in small changes in aromaticity, in
Leo, Gross, Harry L. , Anderson, Igor, Rončević, Max, Rossmannek, Ivano, Tavernelli, Freddie J., Leslie   +5 more
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Azaboracyclooctatetraenes Reveal that the Different Aspects of Triplet State Baird-Aromaticity are Nothing but Different [PDF]

, 2022
The Baird-aromaticity of BN/CC cyclooctatetraene isosteres (azaboracyclooctatetraenes) in their lowest triplet states (T1) has been explored through computations of various aromaticity indices describing the different aspects of aromaticity (magnetic ...
Slavko, Radenković, Henrik, Ottosson, Nathalie, Proos Vedin, Preethanuj, Preethalayam   +3 more
core   +2 more sources

Triplet State Baird-Aromaticity in Macrocycles: Scope, Limitations and Complications [PDF]

, 2020
The aromaticity of cyclic 4np-electron molecules in their first pp* triplet state (T1), labelled Baird-aromaticity, has gained growing attention in the last decade.
Kjell, Jorner, Rabia, Ayub, Henrik, Ottosson, Joshua R., Smith, Ouissam, El Bakouri   +4 more
core   +2 more sources