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A Photocontrolled Molecular Rotor Based on Azobenzene-Strapped Mixed (Phthalocyaninato)(Porphyrinato) Rare Earth Triple-Decker.
Molecules
January 2025
Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, Beijing 100083, China.
Effectively regulating the rotary motions of molecular rotors through external stimuli poses a tremendous challenge. Herein, a new type of molecular rotor based on azobenzene-strapped mixed (phthalocyaninato)(porphyrinato) rare earth triple-decker complex is reported. Electronic absorption and H NMR spectra manifested the reversible isomerization of the rotor between the configuration and the configuration.
View Article and Find Full Text PDFComputational 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 PDFCharacterization of an Unexpected μ Adsorption of Molecular Oxygen on Ag(100) with Low-Temperature STM.
J Phys Chem C Nanomater Interfaces
January 2025
Center for Quantum Nanoscience, Institute for Basic Science, Seoul 03760, South Korea.
Precise description of the interaction between molecular oxygen and metal surfaces is one of the most challenging topics in quantum chemistry. In this work, we use low-temperature scanning tunneling microscopy (STM) to identify and characterize an adsorption state of molecular oxygen that coordinates to three Ag atoms (μ) on Ag(100). Surprisingly, μ-O cannot be identified as a stable configuration with generalized gradient approximation (GGA)-level density functional theory (DFT) calculations.
View Article and Find Full Text PDFRelative abundance of atropisomer pairs in metolachlor metabolites, MESA and MOXA, vary with slope and hydric soils in subwatersheds of the Choptank River watershed, Maryland.
Sci Total Environ
February 2025
US Department of Agriculture, Agriculture Research Service, Hydrology and Remote Sensing Laboratory, Beltsville, MD, United States of America.
Metolachlor is the most heavily used member of acetanilide herbicides, which are noted for forming highly soluble metabolites in root zone soils soon after field application. The two primary metabolites of metolachlor, metolachlor ethane sulfonic acid (MESA) and metolachlor oxanilic acid (MOXA), retain the same chiral chemistry as their source and are important tracers of nitrate loading from agricultural cropland. New analytical methods for separating the isomers of MESA and MOXA, enable studies assessing changes in the abundance of atropisomer pairs of the carbon chiral enantiomers in environmental samples.
View Article and Find Full Text PDFPhotodissociation Dynamics of Formic Acid at 230 nm: A Computational Study of the CO and CO Forming Channels.
J Phys Chem A
January 2025
Department of Chemistry, National Chung Hsing University, Taichung 402, Taiwan.
Recent photolysis experiments with formic acid suggest that the roaming mechanism is a significant CO-forming pathway at a photolysis energy of 230 nm. While previous computational studies have identified multiple dissociation pathways for CO-forming channels, the dynamic features of these pathways remain poorly understood. This study investigates the dissociation dynamics of the CO + HO and CO + H channels in the ground state (S) of formic acid using direct dynamics simulation and the generalized multi-center impulsive model (GMCIM) at 230 nm.
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