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Computational Study on the Dynamics of a Bis(benzoxazole)-Based Overcrowded Alkene.
J Phys Chem A
January 2025
Department of Chemistry - Ångström Laboratory, Uppsala University, Box 523, Uppsala 751 20, Sweden.
Understanding and controlling molecular motions is of pivotal importance for designing molecular machinery and functional molecular systems, capable of performing complex tasks. Herein, we report a comprehensive theoretical study to elucidate the dynamic behavior of a bis(benzoxazole)-based overcrowded alkene displaying several coupled and uncoupled molecular motions. The benzoxazole moieties give rise to 4 different stable conformers that interconvert through single-bond rotations.
View Article and Find Full Text PDFUnlocking CO Activation With a Novel Ni-Hg-Ni Trinuclear Complex.
Angew Chem Int Ed Engl
January 2025
Département de chimie, Université de Montréal, Montréal, Québec, Canada, H3C 3J7.
Compounds featuring bonds between mercury and transition metals are of interest for their intriguing/ambiguous bonding and scarcely explored reactivities. We report herein the synthesis and reactivities of the new compound [(POCOP)Ni]Hg, [NiHg], featuring a trinuclear Ni-Hg-Ni core (POCOP=κ,κ,κ-2,6-(i-PrPO)CH). [NiHg] reacts with CO to give the carbonate-bridged complex [NiCO].
View Article and Find Full Text PDFThe mu-opioid receptor (MOR) is a major target for the treatment of pain. However, opioids are prone to side effects which limit their effectiveness as analgesics and can lead to opioid use disorders or, even, lethal overdose. The systemic administration of opioid agonists makes it both very difficult to decipher their underlying circuit mechanisms of action and to limit drug action to specific receptor subpopulations to isolate therapeutic effects from adverse side effects.
View Article and Find Full Text PDFEnantioselective Complexation of Protonated Tyrosine by a Chiral Crown-ether: The Nature of the Hydrogen Bonds Makes the Difference.
Chemphyschem
November 2024
International Research Frontiers Initiative (IRFI), Institute of Innovative Research, Institute of Science Tokyo, 4259 Nagatsuta-cho, Midori-ku, Yokohama, Japan.
Article Synopsis
- The study examines the complexes formed between 18-crown-6-tetracarboxylic acid (18C6TA) and the two enantiomers of protonated tyrosine (L- and D-Tyr) using mass spectrometry, laser spectroscopy, and DFT calculations in a cryogenic ion trap.
- Spectra reveal multiple isomers for each complex, with some isomers capable of interconverting under IR irradiation, while conformer-selective vibrational spectroscopy shows all structures featuring an internally hydrogen-bonded folded arrangement of the crown ether.
- Complexes with L-Tyr display two NH…O interactions with the ether's oxygen and additional hydrogen bonds, while D-Tyr complexes are more flexible,
Electron Density and Molecular Orbital Analyses of the Nature of Bonding in the η-CCH Agostic Rhodium Complexes Preceding the C-C and C-H Bond Cleavages.
Molecules
October 2024
Department of Molecular Chemistry and Materials Science, Weizmann Institute of Science, Rehovot 7610001, Israel.
In our recent work, we revisited C-H and C-C bond activation in rhodium (I) complexes of pincer ligands PCP, PCN, PCO, POCOP, and SCS. Our findings indicated that an η-CCH agostic intermediate acts as a common precursor to both C-C and C-H bond activation in these systems. We explore the electronic structure and bonding nature of these precleavage complexes using electron density and molecular orbital analyses.
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