Peripherally unsubstituted dioxadiaza[8]circulene, as the first example of structurally identified pristine hetero[8]circulene, was synthesized by the substituent detachment reactions. The solid-state structures and photophysical properties were analysed to elucidate intermolecular interactions. Herzberg-Teller type emission was considered to explain the optical behavior.
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http://dx.doi.org/10.1039/d4cc05539j | DOI Listing |
Magn Reson Chem
January 2025
Laboratório de Química Computacional e Modelagem Molecular (LQC-MM), Departamento de Química Inorgânica, Instituto de Química, Universidade Federal Fluminense (UFF), Niterói, Rio de Janeiro, Brazil.
We present a DFT-PCM NMR study of 3-indoleacetic acid (3-IAA), used as a working example, including explicit solvent molecules, named PCM-nCHCl, PCM-nDMSO (n = 0, 2, 4, 8, 14, 20, and 25), to investigate the dimer formation in solution. Apart from well-known cyclic (I) and open (II) acetic acid (AA) dimers, two new structures were located on DFT-PCM potential energy surface (PES) for 3-IAA named quasicyclic A (III) and quasicyclic B (IV), the last one having N-H…O hydrogen bond (instead of O-H…O). In addition, four other structures having π-π type interactions named V, VI, VII, and VIII were also obtained completing the sample on the PES.
View Article and Find Full Text PDFJ Biol Chem
January 2025
T.C. Jenkins Department of Biophysics, Johns Hopkins University, Baltimore, Maryland, 21218, USA. Electronic address:
Truncated hemoglobins (TrHbs) have an ancient origin and are widely distributed in microorganisms where they often serve roles other than dioxygen transport and storage. In extremophiles, these small heme proteins must have features that secure function under challenging conditions: at minimum, they must be folded, retain the heme group, allow substrates to access the heme cavity, and maintain their quaternary structure if present and essential. The genome of the obligate psychropiezophile Shewanella benthica strain KT99 harbors a gene for a TrHb belonging to a little-studied clade of globins (subgroup 2 of group N).
View Article and Find Full Text PDFChemphyschem
January 2025
South China University of Technology School of Materials Science and Engineering, State Key Laboratory of Luminescent Materials and Devices and Institute of Polymer Optoelectronic Materials and Devices, 381 Wushan Road, 510640, Guangzhou, CHINA.
Multi-resonance thermally activated delayed fluorescence (MR-TADF) materials possess unique advantages of high-efficiency and narrowband emission, which have rapidly occupied an important position in the field of organic light-emitting diodes (OLEDs). In recent years, significant advancements have been made in the development of MR-TADF materials, particularly in achieving spectral narrowing for high-color-purity OLED applications. Based on diverse MR-TADF molecular skeletons, this review summarizes the primary molecular strategies to narrow spectrum by suppressing structural relaxation and intermolecular interactions.
View Article and Find Full Text PDFChem Biol Drug Des
January 2025
Laboratory of Natural Product Chemistry, Department of Pharmacy, Birla Institute of Technology and Science, Pilani (BITS Pilani), Pilani, Rajasthan, India.
A set of coumarin-3-carboxamide analogues were designed, synthesized, and evaluated for their ability to impede pancreatic lipase (PL) activity. Out of all the analogues, 5dh and 5de demonstrated promising inhibitory activity against PL, as indicated by their respective IC values of 9.20 and 11.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Center for Sustainable Materials (SusMat), School of Materials Science and Engineering, Nanyang Technological University, Singapore 639798, Singapore.
Complex coacervation is a form of liquid-liquid phase separation, whereby two types of macromolecules, usually bearing opposite net charges, self-assemble into dense microdroplets driven by weak molecular interactions. Peptide-based coacervates have recently emerged as promising carriers to deliver large macromolecules (nucleic acids, proteins and complex thereof) inside cells. Thus, it is essential to understand their assembly/disassembly mechanisms at the molecular level in order to tune the thermodynamics of coacervates formation and the kinetics of cargo release upon entering the cell.
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