Nature of Metal‐Metal Bond in Group‐V Dinuclear Metallaborane Compounds: Open‐Shell – Open‐Shell Vs Closed‐Shell – Closed‐Shell Interaction
Sign Up to like & getrecommendations! Published in 2024 at "European Journal of Inorganic Chemistry"
DOI: 10.1002/ejic.202400252
Abstract: The investigation of metal‐metal bonding is interesting due to the captivating structural features, unique chemical reactivity and physical properties of this class of complexes. The bonding situation in the metallaboranes [(Cp*)2M2(B2H6)2] of group‐V elements (M)… read more here.
Keywords: shell; metal metal; open shell; closed shell ... See more keywords
In‐Medium Similarity Renormalization Group Approach for Closed‐Shell Atoms
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.70186
Abstract: The in‐medium similarity renormalization group (IMSRG) approach, based on a continuous unitary transformation, has been applied to closed‐shell atoms. The flow equation, which is derived for the Hamiltonian, has been solved along with imaginary‐time or… read more here.
Keywords: shell atoms; medium similarity; similarity renormalization; renormalization group ... See more keywords
Cyclo[2]pyridine[8]pyrrole: An Expanded Porphyrinoid with Three Closed-Shell Oxidation States.
Sign Up to like & getrecommendations! Published in 2024 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.3c10695
Abstract: We report here an expanded porphyrinoid, cyclo[2]pyridine[8]pyrrole, 1, that can exist at three closed-shell oxidation levels. Macrocycle 1 was synthesized via the oxidative coupling of two open chain precursors and fully characterized by means of… read more here.
Keywords: three closed; closed shell; expanded porphyrinoid; cyclo pyridine ... See more keywords
Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules
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DOI: 10.1038/s41597-020-00588-x
Abstract: The stabilities of radicals play a central role in determining the thermodynamics and kinetics of many reactions in organic chemistry. In this data descriptor, we provide consistent and validated quantum chemical calculations for over 200,000… read more here.
Keywords: organic radical; quantum chemical; closed shell; chemistry ... See more keywords
Quantum mechanical dataset of 836k neutral closed-shell molecules with up to 5 heavy atoms from C, N, O, F, Si, P, S, Cl, Br
Sign Up to like & getrecommendations! Published in 2024 at "Scientific Data"
DOI: 10.1038/s41597-025-05428-4
Abstract: We introduce the Vector-QM24 (VQM24) dataset comprehensively covering all possible neutral closed-shell small organic and inorganic molecules with up to five heavy (p-block) atoms: C, N, O, F, Si, P, S, Cl, Br. All valid… read more here.
Keywords: mechanical dataset; closed shell; quantum mechanical; neutral closed ... See more keywords
Azo-oximate metal-carbonyl to metallocarboxylic acid via the intermediate Ir(III) radical congener: quest for co-ligand driven stability of open- and closed-shell complexes.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d2dt00345g
Abstract: The redox non-innocent behavior of the diaryl-azo-oxime ligand LNOH1 has been accentuated via the synthesis of metastable anion radical complexes of type trans-[Ir(LNO˙-)Cl(CO)(PPh3)2] 2 (CO is trans to azo group of the ligand) by the… read more here.
Keywords: ligand; closed shell; trans lno; shell complexes ... See more keywords
Synthesis and structural evaluation of closed-shell folded and open-shell twisted hexabenzo[5.6.7]quinarene.
Sign Up to like & getrecommendations! Published in 2023 at "Chemical communications"
DOI: 10.1039/d3cc02157b
Abstract: We describe the synthesis and characterization of hexabenzo[5.6.7]quinarene, which is composed of an anthraquinodimethane (AQD) central core that is end-capped with fluorenyl and dibenzosuberenyl groups. Due to strong intramolecular spin-spin interaction through the central AQD… read more here.
Keywords: structural evaluation; evaluation closed; synthesis structural; closed shell ... See more keywords
From Closed-Shell Edge-Extended Kekulenes to Open-Shell Carbonylated Cycloarene Diradicaloid
Sign Up to like & getrecommendations! Published in 2023 at "Chemical Science"
DOI: 10.1039/d3sc01295f
Abstract: The precise synthesis of cycloarenes remains a challenging topic in both organic chemistry and materials science due to their unique fully fused macrocyclic π-conjugated structure. Herein, a series of alkoxyl-... read more here.
Keywords: kekulenes open; edge extended; closed shell; shell edge ... See more keywords
Schottky barrier modulation and contact properties of metal/HfS2 interface
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Applied Physics"
DOI: 10.1063/5.0274259
Abstract: Semiconductor properties such as Schottky barrier heights (SBHs), contact resistances, carrier mobilities, and reactivities of closed-shell transition metal dichalcogenides (TMDs) like 1T-HfS2 and SnS2 are analyzed in terms of their binding geometries to contact metals.… read more here.
Keywords: shell; schottky barrier; closed shell; shell tmds ... See more keywords
Organic superalkalis with closed-shell structure and aromaticity
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Physics"
DOI: 10.1080/00268976.2018.1438678
Abstract: ABSTRACT Benzene (C6H6) and polycyclic hydrocarbons such as naphthalene (C10H8), anthracene (C14H10) and coronene (C24H12) are well known aromatic organic compounds. We study the substitution of Li replacing all H-atoms in these hydrocarbons using density… read more here.
Keywords: aromaticity; closed shell; organic superalkalis; shell structure ... See more keywords
Making closed-shell lead pthalocyanine paramagnetic on Pb(100)
Sign Up to like & getrecommendations! Published in 2024 at "Physical Review B"
DOI: 10.1103/physrevb.109.165426
Abstract: Lead phthalocyanine (PbPc), a non-planar molecule, is studied on Pb(100) using scanning tunneling spectroscopy. A rigid shift of the molecular orbitals is found between molecules with the central Pb ion pointing to (PbPc$\downarrow$) or away… read more here.
Keywords: making closed; closed shell; pthalocyanine paramagnetic; shell lead ... See more keywords