Novel, optically pure 2-{4-methyl[2]paracyclo[2](5,8)quinolinophan-2-yl}-4-aryl/alkyloxazolines (QUIPHANOX) exhibiting both planar and central chirality have been prepared by reacting (Rp)- and (Sp)-2-cyano-4-methyl[2]paracyclo[2](5,8)quinolinophane with 2-aryl/alkyl-2-aminoethanols. The reaction of each of the above N,N-ligands with [Ru(η(6)-p-cymene)Cl2]2 in methanol, in the presence of either NH4PF6 or NaBPh4, gave the corresponding half-sandwich [(η(6)-p-cymene)Ru(QUIPHANOX)Cl](+)Y(-), (Y(-) = PF6(-), BPh4(-)) as stable complex salts exhibiting planar and carbon- and metal-centered chirality. The unknown absolute configuration (AC) at the metal was determined by (1)H NMR and by theoretical calculations of electronic circular dichroism (ECD) spectra and subsequently confirmed by crystallographic X-ray analysis. (Rp) and (Sp)-ligands afforded (RRu)- and (SRu)-configured complexes, respectively, independent of the AC at the chiral carbon of the oxazoline moiety.
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J Chem Phys
January 2025
Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada.
Typical path integral Monte Carlo approaches use the primitive approximation to compute the probability density for a given path. In this work, we develop the pair discrete variable representation (pair-DVR) approach to study molecular rotations. The pair propagator, which was initially introduced to study superfluidity in condensed helium, is naturally well-suited for systems interacting with a pairwise potential.
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Institute of Southeast Vietnamese Studies, Thu Dau Mot University, Thu Dau Mot, Binh Duong, Vietnam.
The potential applications of low-dimensional materials continue to inspire significant interest among researchers worldwide. This study investigates the properties of one-dimensional AlSi monolayers, specifically AlSi nanoribbons, and their adsorption behaviour with CO and HS molecules. The electronic, magnetic and optical properties of these systems are calculated using density functional theory and the Vienna Ab initio Simulation Package.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, People's Republic of China.
Aromaticity is one of the most classical concepts in the field of modern chemistry and has been employed to explain and design substances with special stability. Although the knowledge about Hückel's and Baird's rules has been well established, the understanding of Möbius aromaticity remains extremely limited. In this letter, by employing density functional theory (DFT) calculations, we demonstrated that the four-membered VIB transition metal (TM) carbide clusters possess a highly stable open-shell planar tetrameric structure and exhibit double Möbius aromaticity, which was evidenced by analyzing multiple aromaticity criteria, including the electronic, magnetic, and energetic indicators.
View Article and Find Full Text PDFLight Sci Appl
January 2025
Division of Computer, Electrical and Mathematical Sciences and Engineering, King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Saudi Arabia.
We propose and demonstrate a data-driven plasmonic metascreen that efficiently absorbs incident light over a wide spectral range in an ultra-thin silicon film. By embedding a double-nanoring silver array within a 20 nm ultrathin amorphous silicon (a-Si) layer, we achieve a significant enhancement of light absorption. This enhancement arises from the interaction between the resonant cavity modes and localized plasmonic modes, requiring precise tuning of plasmon resonances to match the absorption region of the silicon active layer.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
January 2025
University of Science and Technology of China, Chemistry and Material Science, No.96, JinZhai Road Baohe District, 230026, Hefei, CHINA.
Multi-resonance thermally activated delayed fluorescence (MR-TADF) materials have great potential for applications in ultrahigh-definition (UHD) organic light-emitting diode (OLED) displays, that benefit from their narrowband emission characteristic. However, key challenges such as aggregation-caused quenching (ACQ) effect and slow triplet-to-singlet spin-flip process, especially for blue MR-TADF materials, continue to impede their development due to planar skeletons and relatively large ΔESTs. Here, an effective strategy that incorporates multiple carbazole donors into the parent MR moieties is proposed, synergistically engineering their excited states and steric hindrances to enhance both the spin-flip process and quenching resistance.
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