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Optimal Synergy between Azulenes and Acenes in Azuacenes with 6-7-5 Ring Topology.
J Am Chem Soc
January 2025
Department of Physical Chemistry, University of Malaga, Campus de Teatinos s/n, Málaga 29071, Spain.
Azuacenes, defined as azulene fused with acenes in a 6-7-5 ring topology and spanning lengths from 3 to 6 rings, have been synthesized using a new skeleton editing and [3 + 2] annulation synthesis protocol as a distinction regarding the procedures to obtain the 6-5-7 isomers. Comprehensive studies on ground-state and excited-state spectroscopy, electrochemical properties, chemical stability, and solid-state structure have been conducted to compare these azuacenes with acenes. For the same number of rings, we found that azuacenes improve the chemical stability of acenes (i.
View Article and Find Full Text PDFExtreme Anomalous Conductance Enhancement in Neutral Diradical Acene-like Molecular Junctions.
ACS Nano
October 2024
Department of Physics, Boston University, Boston, Massachusetts 02215, United States.
Article Synopsis
- Researchers achieved significant conductance boosts (over 100 times) in single molecule circuits with polycyclic benzoquinoidal diradicals by increasing the molecule's length by about 5 Å.
- This unique enhancement is linked to the molecules' diradical character, which leads to constructive interference between their molecular orbitals, acting like a topological electronic state.
- The study successfully applies a modified 1D-SSH model to understand these anti-ohmic enhancements, highlighting the potential for engineering conductivity in these compounds for future nanoscale wire applications.
-pentacene and -hexacene Diradicaloids.
J Am Chem Soc
October 2024
Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543, Singapore.
-acenes are valuable models for zigzag-edged graphene nanoribbons, but their synthesis poses significant challenges. In this study, stable derivatives of -pentacene () and -hexacene () were synthesized. Through kinetic blocking and a synergistic captodative effect, both compounds displayed remarkable stability under ambient air and light conditions.
View Article and Find Full Text PDFEffect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A Thermally Assisted Occupation DFT Study.
Molecules
September 2024
Department of Physics, National Taiwan University, Taipei 10617, Taiwan.
Recently, oriented external electric fields (OEEFs) have earned much attention due to the possibility of tuning the properties of electronic systems. From a theoretical perspective, one can resort to electronic structure calculations to understand how the direction and strength of OEEFs affect the properties of electronic systems. However, for multi-reference (MR) systems, calculations employing the popular Kohn-Sham density functional theory with the traditional semilocal and hybrid exchange-correlation energy functionals can yield erroneous results.
View Article and Find Full Text PDFZero-Bias Anti-Ohmic Behaviour in Diradicaloid Molecular Wires.
Angew Chem Int Ed Engl
October 2024
Department of Chemistry, University of Liverpool, Crown Street, Liverpool, L69 7ZD, UK.
Open-shell materials bearing multiple spin centres provide a key route to efficient charge transport in single-molecule electronic devices. They have narrow energy gaps, and their molecular orbitals align closely to the Fermi level of the metallic electrodes, thus allowing efficient electronic transport and higher conductance. Maintaining and stabilising multiple open-shell states-especially in contact with metallic electrodes-is however very challenging, generally requiring a continuous chemical or electrochemical potential to avoid self-immolation of the open-shell character.
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