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Reliable Diradical Characterization via Precise Singlet-Triplet Gap Calculations: Application to Thiele, Chichibabin, and Müller Analogous Diradicals.
J Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, The University of Arizona, Tucson, Arizona 85721-0041, United States.
Accurately calculating the diradical character () of molecular systems remains a significant challenge due to the scarcity of experimental data and the inherent multireference nature of the electronic structure. In this study, various quantum mechanical approaches, including broken symmetry density functional theory (BS-DFT), spin-flip time-dependent density functional theory (SF-TDDFT), mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT), complete active space self-consistent field (CASSCF), complete active space second-order perturbation theory (CASPT2), and multiconfigurational pair-density functional theory (MCPDFT), are employed to compute the singlet-triplet energy gaps () and values in Thiele, Chichibabin, and Müller analogous diradicals. By systematically comparing the results from these computational methods, we identify optimally tuned long-range corrected functional CAM-B3LYP in the BS-DFT framework as a most efficient method for accurately and affordably predicting both and values.
View Article and Find Full Text PDFQuantum chemical studies of carbon-based graphene-like nanostructures: from benzene to coronene.
J Mol Model
January 2025
Department of Chemistry, Federal Institute of Education, Science and Technology of Espírito Santo, Av. Min. Salgado Filho, Vila Velha, 29106-010, Espírito Santo, Brazil.
Context: This study presents quantum chemical analysis of 14 distinct carbon-based nanostructures (CBN), ranging from simple molecules, like benzene, to more complex structures, such as coronene, which serves as an exemplary graphene-like model. The investigation focuses on elucidating the relationships between molecular orbital (MO) energies, the energy band gaps, electron occupation numbers (eON), electronic conduction, and the compound topologies, seeking to find the one that approaches most of a graphene-like structure for in silico studies. Through detailed examination of molecular properties including chemical hardness and chemical potential, we demonstrate that the electronic exchange between orbitals is directly influenced by the structural topology of the carbon-based nanostructures, as the electron occupation numbers and the molecular orbital energies.
View Article and Find Full Text PDFOmnidirectionally Stretchable Spin-Valve Sensor Array with Stable Giant Magnetoresistance Performance.
ACS Nano
January 2025
CAS Key Laboratory of Magnetic Materials and Devices & Zhejiang Province Key Laboratory of Magnetic Materials and Application Technology, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, P. R. China.
Flexible magnetic sensors, which have advantages such as deformability, vector field sensing, and noncontact detection, are an important branch of flexible electronics and have significant applications in fields such as magnetosensitive electronic skin. Human skin surfaces have complicated deformations, which pose a demand for magnetic sensors that can withstand omnidirectional strain while maintaining stable performance. However, existing flexible magnetic sensor arrays can only withstand stretching along specific directions and are prone to failure under complicated deformations.
View Article and Find Full Text PDFResolving the Ambiguity of Thermal Reversion in a Nonconjugated Monocyclic Diene-Based Photoswitch for Rechargeable Solar Thermal Batteries.
J Phys Chem A
January 2025
Laboratory of Advanced Computation and Theory for Materials and Chemistry, Department of Chemistry, National Institute of Technology Warangal (NITW), Warangal, Telangana 506004, India.
We report nonconjugated monocyclic dienes (nCMDs) as unique photoswitchable molecules that hold promise for harvesting substantial solar energy and storing it for extended durations. Herein, cyclohepta-1,4-diene and its N-heterocyclic analogue have been considered as prototypical models for investigating photoswitching behavior in nCMDs. Initially, the nonradiative deactivation pathway of nCMD from the low-lying excited state to the [2 + 2]-cycloadduct has been evaluated.
View Article and Find Full Text PDFThinking about the Box: Exploring the Electronic Structure of a Cuboidal-Shaped Mo Anionic Nanocapsule.
Inorg Chem
January 2025
Institute of Chemical Research of Catalonia (ICIQ), Avinguda dels Països Catalans, Tarragona 43007, Spain.
The cubic-shaped polyoxothiomolybdate first reported by Cadot and collaborators has been characterized by DFT methods for the first time, elucidating its electronic structure by means of the analysis of the density of states as well as its frontier molecular orbitals. Moreover, the electron density of this complex molecular oxo-cluster has been studied through QTAIM analysis, focusing on the characteristic Mo(V)-Mo(V) bonding pattern appearing at the corner subunits of the nanocapsule.
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