Hydrogen-bonded interfaces are essential structural elements in biology. Furthermore, they can mediate electron transport by coupling the electron to proton transfer within the interface. The specific hydrogen-bonding configuration and strength have a large impact on the proton transfer, which exchanges the hydrogen-bonded donor and acceptor species (i.e., NH...O --> N...HO). Modulations of the hydrogen-bonding environment, such as the hydrogen-bond stretch and twist modes, affect the proton-transfer dynamics. Here, we present transient grating and echo peak shift measurements of the NH stretch vibrations of four doubly hydrogen-bonded cyclic dimers in their electronic ground state. The equilibrium vibrational dynamics exhibit strong coherent modulations that we attribute to coupling of the high-frequency NH vibration to the low-frequency interdimer stretch and twist modes and not to interference between multiple Fermi resonances that dominate the substructure of the linear spectra.
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http://dx.doi.org/10.1021/jp805338h | DOI Listing |
Chem Biodivers
January 2025
University of Shanghai for Science and Technology, Department of chemistry, No. 334, Jungong Road, Yangpu District, Shanghai, 200093, Shanghai, CHINA.
The main protease (Mpro) of SARS-CoV-2 is an evolutionarily conserved drug discovery target. The present study mainly focused on chemoinformatics computational methods to investigate the efficacy of our newly designed trifluoromethyl-1,3,4-oxadiazole amide derivatives as SARS-CoV-2 Mpro inhibitors. Drug-likeness ADMET analysis, molecular docking simulation, density functional theory (DFT) and molecular dynamics simulation methods were included.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan.
Two-dimensional (2D) vibrational spectroscopy is a powerful means of investigating the structure and dynamics of complex molecules in condensed phases. However, even in theory, analysis of 2D spectra resulting from complex inter- and intra-molecular motions using only molecular dynamics methods is not easy. This is because molecular motions comprise complex multiple modes and peaks broaden and overlap owing to various relaxation processes and inhomogeneous broadening.
View Article and Find Full Text PDFACS Nano
January 2025
Beijing Academy of Quantum Information Sciences, Beijing 100193, P. R. China.
The quantum-well-like two-dimensional lead-halide perovskites exhibit strongly confined excitons due to the quantum confinement and reduced dielectric screening effect, which feature intriguing excitonic effects. The ionic nature of the perovskite crystal and the "softness" of the lattice induce the complex lattice dynamics. There are still open questions about how the soft lattices decorate the nature of excitons in these hybrid materials.
View Article and Find Full Text PDFSci Rep
January 2025
Inner Mongolia Research Institute, China University of Mining and Technology (Beijing), Ordos, 017000, China.
Based on a prototype of the Beijing subway tunnel, this research conducts large-scale model experiments to systematically investigate the vibration response patterns of tunnels with different damage levels under the influence of measured train loads. Initially, the polynomial fitting modal identification method (Levy) and the model test preparation process are introduced. Then, using time-domain peak acceleration, frequency response function, frequency-domain modal frequency, and modal shape indicators, a detailed analysis of the tunnel's dynamic response is conducted.
View Article and Find Full Text PDFNano Lett
January 2025
Synergetic Extreme Condition High-Pressure Science Center, State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun 130012, China.
Covalent-organic frameworks (COFs) are dynamic covalent porous organic materials constructed from emissive molecular organic building blocks. However, most two-dimensional (2D) COFs are nonemissive or weakly emissive in the solid state owing to the intramolecular rotation and vibration together with strong π-π interactions. Herein, we report a pressure strategy to achieve the bright multicolor emission from yellow to red in the 2D triazine triphenyl imine COF (TTI-COF).
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