A small quantum ring with less than ten electrons was studied by transport spectroscopy. For strong coupling to the leads a Kondo effect is observed and used to characterize the spin structure of the system in a wide range of magnetic fields. At small magnetic fields Aharonov-Bohm oscillations influenced by Coulomb interaction appear. They exhibit phase jumps by pi at the Coulomb-blockade resonances. Inside Coulomb-blockade valleys the Aharonov-Bohm oscillations can also be studied due to the finite conductance caused by the Kondo effect. Astonishingly, the maxima of the oscillations show linear shifts with increasing magnetic field and gate voltage.
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http://dx.doi.org/10.1103/PhysRevLett.90.196601 | DOI Listing |
J Org Chem
January 2025
Division of Theoretical Chemistry, IFM, Linköping University, 58183 Linköping, Sweden.
The harmonic oscillator model of aromaticity (HOMA) offers a straightforward route to quantifying aromaticity that requires no other information than the bond lengths of the conjugated ring in question. Given that such information is often readily obtainable from quantum-chemical calculations, it is pertinent to improve this parametrized model as much as possible. Here, a new version of HOMA is presented where, atypically, the corresponding parameters are derived from the actual bond lengths of both aromatic and antiaromatic (rather than nonaromatic) reference compounds, as calculated with a high-level method.
View Article and Find Full Text PDFChembiochem
January 2025
Renmin University of China, Chemistry, No.59 Zhongguangcun Street, Haidian District, 100872, Beijing, CHINA.
BTG13, a non-heme iron-dependent enzyme with a distinctive coordination environment of four histidines and a carboxylated lysine, has been found to catalyze the cleavage of the C4a-C10 bond in anthraquinone. Contrary to typical dioxygenase mechanisms, our quantum mechanical/molecular mechanical (QM/MM) calculations reveal that BTG13 functions more like a monooxygenase. It selectively inserts an oxygen atom into the C10-C4a bond, creating a lactone species that subsequently hydrolyzes, leading to the formation of a ring-opened product.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Brown University, Department of Chemistry, UNITED STATES OF AMERICA.
Despite major progress in the investigation of boron cluster anions, direct experimental study of neutral boron clusters remains a significant challenge because of the difficulty in size selection. Here we report a size-specific study of the neutral B9 cluster using threshold photoionization with a tunable vacuum ultraviolet free electron laser. The ionization potential of B9 is measured to be 8.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
Instytut Chemii Organicznej PAN: Instytut Chemii Organicznej Polskiej Akademii Nauk, Institute of Organic Chemistry, Kasprzaka 44/52, 01-224, Warsaw, POLAND.
The development of straightforward synthetic methods for photoactive polycyclic aromatic hydrocarbons (PAHs) that avoid Pd-catalyzed or radical-based processes remains a challenge. Such methods are essential to reducing the cost and environmental impact of organic photodevices. In this work, we present a one-pot synthetic approach for creating novel bipolar PAHs with extended π-conjugation, which are not accessible via conventional Pd-catalyzed routes.
View Article and Find Full Text PDFMacromol Rapid Commun
January 2025
Institut für Chemie, Technische Universität Chemnitz, Straße der Nationen 62, 09111, Chemnitz, Germany.
Aromatic diimides such as naphthalene diimide (NDI) and pyromellitic diimide (MDI) are important building blocks for organic electrode materials. They feature a two-electron redox mechanism that allows for energy storage. Due to the smaller size of MDI compared to NDI its theoretical capacity is higher.
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