Impacts of Quinone Structure on Trade-Offs Between Redox Potential and CO<sub>2</sub> Binding Strength. [PDF]
ChemphyschemQuinones are well‐studied and promising candidates for redox‐active sorbents in electrochemical CO2 capture and storage (ECCS). Unfortunately, reactivity with O2 is a persisting issue in the use of quinones. While attempts have been made to tune the redox‐potentials of quinones to avoid this, quinones which are more tolerant to the presence of O2, are ...
Taylor JS, Forse AC, Thom AJW.
europepmc +2 more sources
Does Aromaticity Drive Metal Cation Binding to Nanographenes? Insights Into Regioselectivity and Cation- $$ \pi $$ Bonding. [PDF]
J Comput ChemAromaticity of a ring by itself does not explain the binding energies of alkali and alkaline earth metal cations with nanographenes, but when combined with the Fukui function, it does. ABSTRACT Nanographenes, a subclass of polycyclic aromatic hydrocarbons (PAHs), have attracted significant interest due to their unique electronic properties and broad ...
Charapale O +3 more
europepmc +2 more sources
Twisted 1- and 2-Azaperopyrenes: Synthesis, Structure, and Properties. [PDF]
ChemistryABSTRACT A synthesis of hitherto unknown 1‐ and 2‐azaperopyrenes, twisted nitrogen‐doped peropyrenes, is reported. The synthesis is based on a Brønsted acid‐mediated benzannulation of alkynes. Key alkyne intermediates are synthesized via two complementary routes, including a Pd/C‐catalyzed, copper‐ and amine‐free Sonogashira‐type coupling of (hetero ...
Molenda R +4 more
europepmc +2 more sources
Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation. [PDF]
Journal of Chemical Physics, 2022 Semiempirical quantum chemistry has recently seen a renaissance with applications in high-throughput virtual screening and machine learning. The simplest semiempirical model still in widespread use in chemistry is Hückel's π-electron molecular orbital ...
R. A. Vargas-Hern'andez +3 more
semanticscholar +1 more source
From Static to Dynamic: Electron Density of HOMO at Biaryl Linkage Controls the Mechanism of Hole Delocalization [PDF]
, 2018 In order to extend the physical length of hole delocalization in a molecular wire, chromophores of increasing size are often desired. However, the effect of size on the efficacy and mechanism of hole delocalization remains elusive.
Ivanov, Maxim V. +2 more
core +3 more sources
Spreading Electron Density Thin: Increasing the Chromophore Size in Polyaromatic Wires Decreases Interchromophoric Electronic Coupling [PDF]
, 2018 The development of novel polychromophoric materials using extended polycyclic aromatic hydrocarbons as a single large chromophore holds promise for long-range charge-transfer applications in photovoltaic devices and molecular electronics.
Hossain, Mohammad Mosharraf +4 more
core +4 more sources
The total π-electron energy saga: Continuation [PDF]
Kragujevac Journal of ScienceThe total π-electron energy, as calculated within the Hückel molecular orbital approximation, is a much studied quantum chemical characteristics of unsaturated conjugated compounds. Its theory, together with that of its modification called "graph energy",
Gutman Ivan
doaj +1 more source
A Molecular-Orbital Model for Amorphous Group IV Semiconductors
Active and Passive Electronic Components, 1997 A theoretical model based on standard molecular-orbital theory and extended Hückel approach is proposed. This model is valid for amorphous group IV semiconductors and represents a substantial improvement of the state of the art.
M. A. Grado-Caffaro, M. Grado-Caffaro
doaj +1 more source
Application of Hückel Molecular Orbital Theory (HMO) on Hetero-Conjugated Molecule, 3-Aminopropenal
, 2020 Very often the application of quantum mechanics into chemistry represents a challenging task for chemistry students. However, this can be very usual exercise, and we have shown the easiness on the molecule of 3-aminopropenal, which is an interesting ...
B. Arsić +2 more
semanticscholar +1 more source
Complete spectrum of the infinite-$U$ Hubbard ring using group theory [PDF]
, 2014 We present a full analytical solution of the multiconfigurational strongly-correlated mixed-valence problem corresponding to the $N$-Hubbard ring filled with $N-1$ electrons, and infinite on-site repulsion.
Alessandro Soncini +5 more
core +1 more source