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Enter Mn-NHC: A Dark Photooxidant with a Long-Lived Charge-Transfer Excited State.
J Am Chem Soc
September 2024
Department of Chemistry - Ångström Laboratory, Uppsala University, Box 523, SE-75120 Uppsala, Sweden.
Detailed photophysical investigation of a Mn(IV)-carbene complex has revealed that excitation into its lowest-energy absorption band (∼500 nm) results in the formation of an energetic ligand-to-metal charge-transfer (LMCT) state with a lifetime of 15 ns. To the best of our knowledge, this is the longest lifetime reported for charge-transfer states of first-row-based transition metal complexes in solution, barring those based on Cu, with a d configuration. A so-called superoxidant, Mn(IV)-carbene exhibits an excited state potential typically only harnessed via excited states of reactive organic radical species.
View Article and Find Full Text PDFAn Air-Stable Carbon-Centered Triradical with a Well-Addressable Quartet Ground State.
J Am Chem Soc
August 2024
Beijing National Laboratory for Molecular Sciences, Centre for the Soft Matter Science and Engineering, the Key Laboratory of Polymer Chemistry and Physics of the Ministry of Education, College of Chemistry, Peking University, Beijing 100871, China.
Organic polyradicals with a high-spin ground state and quantum magnetic properties suitable for spin manipulation are valuable materials for diverse innovative technologies, including quantum devices. However, the typically high reactivity and low stability of conventional polyradicals present a major obstacle to such applications. In this study, a highly stable carbon-centered triradical with a quartet ground state and excellent stability (τ of ∼90 days in air-saturated toluene at room temperature) is achieved, which shows apposite magnetic anisotropy and Zeeman splitting partition with favorable addressability.
View Article and Find Full Text PDFA Stable Aluminum Tris(dithiolene) Triradical.
J Am Chem Soc
June 2024
Department of Chemistry and the Center for Computational Chemistry, The University of Georgia, Athens, Georgia 30602-2556, United States.
A stable aluminum tris(dithiolene) triradical () was experimentally realized through a low-temperature reaction of the sterically demanding lithium dithiolene radical () with aluminum iodide. Compound was characterized by single-crystal X-ray diffraction, UV-vis and EPR spectroscopy, SQUID magnetometry, and theoretical computations. The quartet ground state of triradical has been unambiguously confirmed by variable-temperature continuous wave EPR experiments and SQUID magnetometry.
View Article and Find Full Text PDFN-Heterocyclic Carbene-Derived 1,3,5-Trimethylenebenzene: On-Surface Synthesis and Electronic Structure.
J Am Chem Soc
May 2024
CAS Key Laboratory of Molecular Nanostructure and Nanotechnology, CAS Research/Education Center for Excellence in Molecular Sciences, Beijing National Laboratory for Molecular Sciences (BNLMS), Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
1,3,5-Trimethylenebenzene (1,3,5-TMB), a 3-fold-symmetric triradical with a high-spin ground state, is an attractive platform for investigating the unique spin properties of π-conjugated triangular triradicals. Here, we report the on-surface synthesis of N-heterocyclic carbene (NHC)-derived 1,3,5-TMB (N-TMB) via surface-assisted C-C and C-N coupling reactions on Au(111). The chemical and electronic structures of N-TMB on the Au(111) surface are revealed with atomic precision using scanning tunneling microscopy and noncontact atomic force microscopy, combined with density functional theory (DFT) calculations.
View Article and Find Full Text PDFTime evolution of natural orbitals in ab initio molecular dynamics.
J Chem Phys
February 2024
Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain; Euskal Herriko Unibertsitatea (UPV/EHU), PK 1072, 20080 Donostia, Euskadi, Spain; and Basque Foundation for Science (IKERBASQUE), 48009 Bilbao, Euskadi, Spain.
This work combines for the first time ab initio molecular dynamics (AIMD) within the Born-Oppenheimer approximation with a global natural orbital functional (GNOF), an approximate functional of the one-particle reduced density matrix. The most prominent feature of GNOF-AIMD is its ability to display the real-time evolution of natural orbitals, providing detailed information on the time-dependent electronic structure of complex systems and processes, including reactive collisions. The quartet ground-state reaction N(4S) + H2(1Σ) → NH(3Σ) + H(2S) is taken as a validation test.
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