A curious family of convex benzenoids and their altans [PDF]
Discrete Mathematics Letters, 2022 Summary: The altan graph of \(G, \mathfrak{a}(G, H)\), is constructed from graph \(G\) by choosing an attachment set \(H\) from the vertices of \(G\) and attaching vertices of \(H\) to alternate vertices of a new perimeter cycle of length \(2|H|\). When \(G\) is a polycyclic plane graph with maximum degree \(3\), the natural choice for the attachment ...
Nino Bašić, Patrick W. Fowler
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Convexity Deficit of Benzenoids [PDF]
Croatica chemica acta, 2020 In 2012, a family of benzenoids was introduced by Cruz, Gutman, and Rada, which they called convex benzenoids. In this paper we introduce the convexity deficit, a new topological index intended for benzenoids and, more generally, fusenes. This index measures by how much a given fusene departs from convexity. It is defined in terms of the boundary-edges
Bašić, Nino +8 more
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Inducing Curvature to Pyracylene upon π-Expansion. [PDF]
Chemistry, 2022 Curve the flat! A reliable synthetic strategy for the π‐expansion of pyracylene towards boat‐shaped polycyclic scaffolds was established. The evolution of the structural, optoelectronic and redox properties in relation to the progressive π‐expansion was comprehensively studied both in experiment and theory.
Bergner J +4 more
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Locating-dominating number of certain infinite families of convex polytopes with applications [PDF]
HeliyonA convex hull of finitely many points in the Euclidean space Rd is known as a convex polytope. Graphically, they are planar graphs i.e. embeddable on R2. Minimum dominating sets possess diverse applications in computer science and engineering.
Sakander Hayat +3 more
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Machine Learning Prediction of Laccase-Catalyzed Oxidation of Aromatic Compounds Using Curated Enzyme-Specific Datasets. [PDF]
J Comput ChemWe curate laccase‐substrate datasets and train five classifiers, from regularized logistic regression to tree‐based models and ChemBERTa, to predict whether a substrate will be oxidized. Feature importance and attention maps projected onto molecular substructures make the predictions interpretable and useful for pre‐screening before the bench ...
Kulagina Y +3 more
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Disclosure of Ground-State Zimmerman-Möbius Aromaticity in the Radical Anion of [6]Helicene and Evidence for 4π Periodic Aromatic Ring Currents in a Molecular "Metallic" Möbius Strip. [PDF]
Chemistry, 2021 Topology in chemistry: The consequences of Möbius topology are explored in anionic radicals of polycyclic aromatic hydrocarbons by DFT methods. A stable Zimmerman‐Möbius minimum in the noose region of the [6]helicene radical anion, constituting smallest and historically oldest Möbius aromatic cycle, is disclosed as well as a metallic Möbius cyclacenide
Mauksch M, Tsogoeva SB.
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On-Surface Synthesis of a Nitrogen-Doped Curved Cycloarene: π-Extended Pentaazaquintulene and Its Gold Complex. [PDF]
J Am Chem SocThe interplay between π-electron conjugation and molecular geometry has been a central focus in the development of modern hydrocarbon research. Herein, we report the on-surface synthesis and characterization of the nonplanar, π-extended, nitrogen-doped ...
Ruan Z +9 more
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Diastereomeric Configuration Drives an On-Surface Specific Rearrangement into Low Bandgap Non-Benzenoid Graphene Nanoribbons. [PDF]
J Am Chem SocStereochemistry, usually associated with the three-dimensional arrangement of atoms in molecules, is crucial in processes like life functions, drug action, or molecular reactions.
Villalobos F +10 more
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Water Harvesting Strategies through Solar Steam Generator Systems. [PDF]
ChemSusChem, 2022 Get steaming: Solar steam generation (SSG) systems are considered a greener alternative solution for clean continuous distillation processes, owing to their simple manufacture, material abundance, cost‐effectiveness, and environmentally friendly freshwater production.
Onggowarsito C +5 more
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Polyradical Character of Triangular Non-Kekulé Structures, Zethrenes, p-Quinodimethane-Linked Bisphenalenyl, and the Clar Goblet in Comparison: An Extended Multireference Study. [PDF]
J Phys Chem A, 2016 In this work, two different classes of polyaromatic hydrocarbon (PAH) systems have been investigated in order to characterize the amount of polyradical character and to localize the specific regions of chemical reactivity: (a) the non-Kekulé triangular ...
Das A, Müller T, Plasser F, Lischka H.
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