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Ground and excited state aromaticity in azulene-based helicenes.
Chemphyschem
January 2025
Institute of Molecular Science Marseille, Département de chimie, FRANCE.
Electron delocalization is studied in the ground singlet and first excited triplet states of azulene-containing helicenes. After showing that the compounds we study can be synthesized, we show that they exhibit a charge separation in the ground state, which does not appear in their triplet excited state. Then, magnetically induced properties (IMS3D and ACID) and electron density decomposition methods (EDDB) are used to rationalize aromaticity in these systems.
View Article and Find Full Text PDFOptimal 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 PDFNatural Fragment Bond Orbital Method for Interfragment Bonding Interaction Analysis.
J Am Chem Soc
December 2024
Department of Chemistry, The Hong Kong University of Science and Technology, Kowloon, Hong Kong, China.
A complex chemical system is often examined based on their fragments, so fragment-based analysis is the key to chemical understanding. We report the natural fragment bond orbital (NFBO) method for interfragment bonding interaction analysis, as an extension to the well-known natural bond orbital method. NFBOs together with their corresponding natural fragment hybrid orbitals (NFHOs) allow us to derive local bonding and antibonding orbitals among fragments from the delocalized canonical molecular orbitals.
View Article and Find Full Text PDFDelocalization error poisons the density-functional many-body expansion.
Chem Sci
December 2024
Department of Chemistry & Biochemistry, The Ohio State University 151 W. Woodruff Ave. Columbus Ohio 43210 USA
The many-body expansion is a fragment-based approach to large-scale quantum chemistry that partitions a single monolithic calculation into manageable subsystems. This technique is increasingly being used as a basis for fitting classical force fields to electronic structure data, especially for water and aqueous ions, and for machine learning. Here, we show that the many-body expansion based on semilocal density functional theory affords wild oscillations and runaway error accumulation for ion-water interactions, typified by F(HO) with ≳ 15.
View Article and Find Full Text PDFProtein Quakes in Redox Metalloenzymes: Clues to Molecular Enzyme Conductivity Triggered by Binding of Small Substrate Molecules.
ChemistryOpen
December 2024
Department of Chemistry, Technical University of Denmark,Building 207, Kemitorvet, DK-2800 Kgs., Lyngby, Denmark.
Multicentre redox metalloproteins undergo conformational changes on electrochemical surfaces, or on enzyme substrate binding. The two-centre copper enzymes, laccase (Type I and TypeII/III Cu) and nitrite reductase (CuNIR) (Type I and Type II Cu) are examples. With some exceptions, these enzymes show no non-turnover voltammetry on Au(111)-surfaces modified by thiol based self-assembled molecular monolayers, but dioxygen or nitrite substrate triggers strong electrocatalytic signals.
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