Nearly degenerate asymmetric stretches with perpendicular transition dipole moments of the deuterated guanidinium cation (DGdm(+)) in D(2)O and D-glycerol/D(2)O mixtures at 1600 cm(-1) were investigated by linear FTIR spectroscopy and polarization dependent femtosecond pump-probe spectroscopy. The vibrational coupling of the asymmetric stretches of guanidinium occurs within 0.5 ps and leads to fast decay of the anisotropy to a level of 0.1. A systematic study of the influence of the coherence transfer on pump-probe signals is given. Following this decay, the anisotropy decays with a time constant of 4.1 ps in D(2)O by rotational diffusion about an axis perpendicular to the DGdm(+) mean plane. The presence of aggregation was demonstrated for concentrations higher than 0.2 M.
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http://dx.doi.org/10.1021/jp9069256 | DOI Listing |
J Comput Chem
January 2025
Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, London, UK.
We report nonadiabatic dynamics computations on CH initiated on a coherent superposition of the five lowest cationic states, employing the Quantum Ehrenfest method. In addition to the totally symmetric carbon-carbon double bond stretch and carbon-hydrogen stretches, we see that the three non-totally symmetric modes become stimulated; torsion and three different CH stretching patterns. Thus, a coherent superposition of states, of the type involved in an attochemistry experiment, leads to the stimulation of specific non-totally symmetric motions.
View Article and Find Full Text PDFActa Crystallogr E Crystallogr Commun
January 2025
Institut für Anorganische Chemie, Universität Kiel, Max-Eyth.-Str. 2, 24118 Kiel, Germany.
Reaction of Co(NCS) with 4-methyl-pyridine in water leads to the formation of single crystals of the title compound, [Co(NCS)(CHN)] . The asymmetric unit consists of two crystallographically independent thio-cyanate anions and two crystallographically independent 4-methyl-pyridine coligands in general positions, as well as of two different Co cations, of which one is located on a twofold rotational axis, whereas the second occupies a center of inversion. The methyl H atoms in both 4-methyl-pyridine ligands are disordered and were refined using a split model.
View Article and Find Full Text PDFJ Clin Med
December 2024
Department of Rehabilitation, Józef Piłsudski University of Physical Education in Warsaw, 00-968 Warszawa, Poland.
The purpose of this study was to assess the body posture of kickboxing players. The study group included people training as kickboxers who actively participated in the training camp of the broad national junior team in the K1 and low-kick kickboxing leagues. The control group consisted of non-training people.
View Article and Find Full Text PDFAnal Biochem
December 2024
Institute of Nuclear Physics, Polish Academy of Sciences, 31-342 Krakow, Poland; Department of Biochemistry and Molecular Biology, Medical University of Lublin, Lublin, Poland. Electronic address:
Brain tumors are among the most dangerous, due to their location in the organ that governs all life processes. Moreover, the high differentiation of these poses a challenge in diagnostics. Therefore, this study focused on the chemical differentiation of glioblastoma G4 (GBM) and two types of meningiomas (atypical - MAtyp and angiomatous - MAng) were done using Fourier Transform InfraRed (FTIR) spectroscopy, combined with statistical, multivariate, machine learning and rate of spectrum changes methods.
View Article and Find Full Text PDFSci Rep
December 2024
Department of Chemical Engineering, RVR & JC College of Engineering (A), Guntur, Andhra Pradesh, 522019, India.
The study analyzed the aqueous leaf extracts of Moringa oleifera and Musa sps. for phytochemical components, including flavonoids, sterols, saponins, tannins, and glycosides. The LC-MS analysis revealed gingerol, vicenin-2, caffeic acid, quercetin, and other compounds in the extracts.
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