Spectroscopic evidence for C-H...O hydrogen bonding in chloroform...acetone [Cl(3)CH...O=C(CH(3))(2)] mixtures was obtained from vibrational inelastic neutron scattering (INS) spectra. Comparison between the INS spectra of pure samples and their binary mixtures reveals the presence of new bands at about 82, 130 and 170 cm(-1). Assignment of the 82 cm(-1) band to the nuO...H anti-translational mode is considered and discussed. In addition, the betaC-H mode of CHCl(3) at 1242 cm(-1) is split in the spectra of the mixtures, and the high-wavenumber component is assigned to the hydrogen-bonded complex. The plot of the integrated intensity of this component shows a maximum for x=0.5, in agreement with the 1:1 stoichiometry of the chloroformacetone complex, with a calculated complexation constant of 0.15 dm(3) mol(-1). Results also show that the complex behaves as an independent entity, that is, despite being weak, such interactions play a key role in supramolecular chemistry.
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http://dx.doi.org/10.1002/chem.201000479 | DOI Listing |
Proc Natl Acad Sci U S A
October 2024
Department of Molecular Spectroscopy, Max Planck Institute for Polymer Research, Mainz 55128, Germany.
Bacterial ice nucleating proteins (INPs) are exceptionally effective in promoting the kinetically hindered transition of water to ice. Their efficiency relies on the assembly of INPs into large functional aggregates, with the size of ice nucleation sites determining activity. Experimental freezing spectra have revealed two distinct, defined aggregate sizes, typically classified as class A and C ice nucleators (INs).
View Article and Find Full Text PDFACS Omega
September 2024
Department of Chemistry and Biochemistry, Texas Tech University, P.O. Box 41061, Lubbock, Texas 79409-1061, United States.
The present work focuses on the case of an extremely short intramolecular O-H···O hydrogen bond (H-bond) found in 4-methoxypicolinic acid -oxide (MPANO). The donor···acceptor separation of 2.403 Å makes the H-bond in MPANO one of the shortest H-bonds known.
View Article and Find Full Text PDFDalton Trans
March 2024
Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996, USA.
Magnetism of molecular quantum materials such as single-molecule magnets (SMMs) has been actively studied for potential applications in the new generation of high-density data storage using SMMs and quantum information science. Magnetic anisotropy and spin-phonon coupling are two key properties of d- and f-metal complexes. Here, phonons refer to both intermolecular and intramolecular vibrations.
View Article and Find Full Text PDFPhys Chem Chem Phys
February 2024
Department of Chemistry, Universidade de Aveiro CICECO, Aveiro, Portugal.
Int J Mol Sci
November 2023
CICECO-Instituto de Materiais de Aveiro, Departamento de Química, Universidade de Aveiro, 3810-193 Aveiro, Portugal.
In this work, a computational spectroscopy approach was used to provide a complete assignment of the inelastic neutron scattering spectra of three title alkoxysilane derivatives-3-aminopropyltrimethoxysilane (APTS), N-methyl-3-aminopropyltrimethoxysilane (MAPTS), and 3-aminopropyltriethoxysilane (APTES). The simulated spectra obtained from density functional theory (DFT) calculations exhibit a remarkable match with the experimental spectra. The description of the experimental band profiles improves as the number of molecules considered in the theoretical model increases, from monomers to trimers.
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