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Photoinduced tuning of (anti)aromaticity and associated molecular properties is currently in the focus of attention for both tailoring photochemical reactivity and designing new materials. Here, we report on the synthesis and spectroscopic characterization of diarylethene-based molecular switches embedded in a biphenylene structure composed of rings with different levels of local (anti)aromaticity. We show that it is possible to modulate and control the (anti)aromatic character of each ring through reversible photoswitching of the aryl units of the system between open and closed forms. Remarkably, it is shown that the irreversible formation of an annulated bis(dihydro-thiopyran) side-product that hampers the photoswitching can be efficiently suppressed when the aryl core formed by thienyl groups in one switch is replaced by thiazolyl groups in another.
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http://dx.doi.org/10.1021/acs.joc.2c00504 | DOI Listing |
Org Lett
December 2024
State Key Laboratory of Supramolecular Structure and Materials, College of Chemistry, Jilin University, Changchun 130012, P. R. China.
Two boron-doped molecular carbons (BMCs), featuring one formal boron-inserted pentalene (BP) embedded into the CB or CB polycyclic π-skeleton, were successfully synthesized. Despite their small-size conjugated structures, both of them exhibit unusual broad light absorption, narrow energy gaps, and electron-accepting ability, as well as local antiaromaticity with pseudo 4π electrons. As disclosed, these intriguing physical properties are significantly contributed by the boron atom and pentagonal ring in the BP substructure, thus demonstrating the importance of such BP incorporation into polycyclic π-systems.
View Article and Find Full Text PDFJ Org Chem
December 2024
School of Physics and Electronics, Shandong Normal University, Jinan, Shandong 250358, China.
The newly discovered cyclo[13]carbon, the first artificially synthesized odd-numbered carbon ring, is an intriguing carbon isomer that provides a valuable subject for studying low-symmetry carbon materials. In this work, we employed first-principles calculations to explore the geometric structure and electronic properties of cyclo[13]carbon through various techniques such as vibrational mode analysis, bond order analysis, spin density analysis, electron localization analysis, electrostatic potential and van der Waals potential analysis, visualization of weak interactions, and energy decomposition analysis. We investigated the interaction characteristics of cyclo[13]carbon with small molecules and examined its dimer formation mechanism and dynamics features using ab initio molecular dynamics.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
October 2024
Department of Chemistry, National University of Singapore, 3 Science Drive 3, 117543, Singapore.
Angew Chem Int Ed Engl
October 2024
Department of Chemistry, Michigan State University, 578 South Shaw Lane, East Lansing, Michigan, 48824, USA.
For the first time, the capture of the planar antiaromatic parent benzene dianion in between two trivalent rare earth (RE) metal cations (RE), each stabilized by two guanidinate ligands, is reported. The synthesized inverse-sandwich complexes [{(MeSi)NC(NPr)}RE](μ-η : η-CH), (RE=Y (1), Dy (2), and Er (3)) were crystallized from aprotic solvents and feature a remarkably planar parent benzene dianion, previously not encountered for any metal ion prone to low or absent covalency. The -2 charge localization at the benzene ligand was deduced from the results obtained by single-crystal X-ray diffraction analyses, spectroscopy, magnetometry, and Density Functional Theory (DFT) calculations.
View Article and Find Full Text PDFPhys Chem Chem Phys
August 2024
Department of Optics and Spectroscopy, Tomsk State University, Tomsk, 634050, Russia.
The series of nanorings based on Zn-porphyrins and tetraoxa-isophlorins in different oxidation states ( = 0, 2+, 4+, 6+) have been studied studied computationally at density functional theory level (DFT) using BHandHLYP functional combined with def2-SVP basis sets. Magnetically induced ring currents of nanorings have been calculated using the GIMIC method and the Ampère-Maxwell integration scheme. Ring current calculations show that neutral nanorings sustain equal diatropic and paratropic currents of 8 nA T, resulting in zero net ring current strengths.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!