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Doubly Linked Azulene Dimer: A Novel Non-benzenoid Isomer of Perylene.
Chemistry
January 2025
Yamaguchi University, Department of Chemistry, 753-8512, Yamaguchi, JAPAN.
We report herein the synthesis of an unprecedented isomer of perylene, dicyclohepta[cd,fg]-as-indacene bearing two phenyl groups (1-Ph) by the nickel-mediated intramolecular homocoupling of a 4,4'-biazulene derivative (2). The X-ray crystallographic analysis and theoretical calculations revealed that 1-Ph adopts a unique helically twisted geometry although the local aromaticity of azulene moieties was preserved. The double covalent linkage of the two azulene skeletons imparts significant orbital interaction, which affords near-infrared (NIR) absorption (up to 1720 nm) and remarkable redox behaviors despite its closed-shell electronic structure.
View Article and Find Full Text PDFDensity functional study of physisorption of H molecules on scandium and yttrium decorated C fullerene: prospect for hydrogen storage.
J Mol Model
December 2024
Computational Materials Research Lab, Department of Physics, Indian Institute of Technology (Indian School of Mines), Dhanbad, India.
Context: Hydrogen storage in porous nanostructured compounds have recently attracted a lot of attention due to the fact that the underlying adsorption mechanism and thermodynamics provide suitable platform for room temperature adsorption and desorption of H molecules. This work reports the findings of a study on the reversible hydrogen storage capacities of Sc and Y decorated C fullerene, conducted using dispersion-corrected density functional theory (DFT) calculation. The transition metal (TM) atoms, such as Sc and Y, are identified to attach to the C-C bridge position of the C fullerene through non-covalent closed-shell interactions.
View Article and Find Full Text PDFRole of the Radical Character in Singlet Fission: An Ab Initio and Quantum Chemical Topology Analysis.
J Phys Chem A
January 2025
Materials Physics Center, Spanish National Research Council (CSIC), 20018 Donostia-San Sebastián, Spain.
The radical character of molecules exhibiting singlet fission is related to the energy level matching relationships that facilitate this process. Using a linear H model molecule, we employ quantum chemical topology descriptors based on full configuration interaction calculations to rationalize singlet fission. In this context, the influence of the closed-shell to diradical and diradical to tetraradical character on the singlet fission energy matching conditions is analyzed.
View Article and Find Full Text PDFUnraveling the Strength and Nature of Se∙∙∙O Chalcogen Bonds: A Comparative Study of SeF and SeF Interactions with Oxygen-Bearing Lewis Bases.
Molecules
December 2024
School of Basic Medical Sciences/School of Biology and Engineering, Guizhou Medical University, Guiyang 550025, China.
Chalcogen bonds (ChBs) involving selenium have attracted substantial scholarly interest in past years owing to their fundamental roles in various chemical and biological fields. However, the effect of the valency state of the electron-deficient selenium atom on the characteristics of such ChBs remains unexplored. Herein, we comparatively studied the σ-hole-type Se∙∙∙O ChBs between SeF/SeF and a series of oxygen-bearing Lewis bases, including water, methanol, dimethyl ether, ethylene oxide, formaldehyde, acetaldehyde, acetone, and formic acid, using ab initio computations.
View Article and Find Full Text PDFGeneral Spin-Restricted Open-Shell Configuration Interaction Approach: Application to Metal K-Edge X-ray Absorption Spectra of Ferro- and Antiferromagnetically Coupled Dimers.
J Phys Chem A
January 2025
Max-Planck-Institut für Kohlenforschung, Kaiser-Wilheim-Platz 1, 45470 Mülheim an der Ruhr, Germany.
In this work, we present a generalized implementation of the previously developed restricted open-shell configuration interaction singles (ROCIS) family of methods. The new method allows us to treat high-spin (HS) ferro- as well as antiferromagnetically (AF) coupled systems while retaining the total spin as a good quantum number. To achieve this important and nontrivial goal, we employ the machinery of the iterative configuration expansion (ICE) method, which is able to tackle general configuration interaction (CI) problems on the basis of spin-adapted configuration state functions (CSFs).
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