Restriction of intramolecular rotation for functionalizing metal nanoclusters.

Chem Sci

Department of Chemistry, Centre for Atomic Engineering of Advanced Materials, Key Laboratory of Structure and Functional Regulation of Hybrid Materials of Ministry of Education, Anhui University Hefei Anhui 230601 China

Published: August 2023

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The incorporation of photoactive organic dyes into layered inorganic materials enhances their optical and chemical properties, making them ideal for sensing applications. In this study, Bisindolyl methane (BIM)-based neutral probes were integrated with bentonite clay to explore their sensing capabilities. Probe 1 (unoxidized BIM) and Probe 2 (oxidized BIM) generally exhibited quenched luminescence in solution due to intramolecular rotations.

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Conformational Space of 3-Chloropropionic Acid in Gas Phase Explored by Rotational Spectroscopy.

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Departamento de Química Física y Química Inorgánica, Facultad de Ciencias─I.U. CINQUIMA, Paseo de Belén, 7, 47011 Valladolid, Spain.

The conformational space of 3-chloropropionic acid has been studied under the isolated conditions of a supersonic expansion using Stark-modulated free-jet absorption millimeter-wave and centimeter-wave chirped-pulse Fourier transform microwave spectroscopy techniques. The rotational spectra originating from the three most stable conformers including Cl and Cl isotopologues were observed in both experiments using helium expansion while a partial conformational relaxation involving skeletal rearrangements takes place in an argon expansion. The rotational parameters, geometries, and energy order were determined from the experiment, allowing a comparison with quantum chemical predictions.

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Equipartitioning of Molecular Degrees of Freedom in MD Simulations of Gaseous Systems via an Advanced Thermostatization Strategy.

J Chem Theory Comput

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Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, Center for Chemistry and Biomedicine, University of Innsbruck, Innrain 80-82, A-6020 Innsbruck, Austria.

This work introduces a dedicated thermostatization strategy for molecular dynamics simulations of gaseous systems. The proposed thermostat is based on the stochastic canonical velocity rescaling approach by Bussi and co-workers and is capable of ensuring an equal distribution of the kinetic energy among the translational, rotational, and vibrational degrees of freedom. The outlined framework ensures the correct treatment of the kinetic energy in gaseous systems, which is typically not the case in standard approaches due to the limited number of collisions between particles associated with a large free mean path.

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Catalysis under electric-/magnetic-/electromagnetic-field coupling.

Chem Soc Rev

December 2024

Hefei National Research Center for Physical Sciences at the Microscale, Key Laboratory of Precision and Intelligent Chemistry, School of Chemistry and Materials Science, and National Synchrotron Radiation Laboratory, School of Nuclear Science and Technology, University of Science and Technology of China, Hefei, Anhui 230026, China.

Article Synopsis
  • The goal of catalysis is to precisely control chemical bond formation and breaking at the molecular level, allowing for tailored catalytic products.
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Molecular Insight into the Catalytic Mechanism of the Sesquiterpene Cyclase BcABA3.

J Agric Food Chem

December 2024

CAS Key Laboratory of Environmental and Applied Microbiology, Environmental Microbiology Key Laboratory of Sichuan Province, Chengdu Institute of Biology, Chinese Academy of Sciences, Chengdu 610041, China.

BcABA3 is an unusual sesquiterpene synthase that lacks the conserved DDxxD and DTE/NSE motifs. Despite this, it can catalyze the conversion of farnesyl diphosphate to 2Z,4E-α-ionylideneethane. We used structure prediction, multiscale simulations, and site-directed mutagenesis experiments to investigate BcABA3 and its catalytic mechanism.

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