A new proposal of vibrational assignment for pyridine is reported. Infrared spectra for the liquid and gas phases as well as Raman spectra for the liquid have been recorded and analyzed for -d(0), -d(5) and, for the first time to our knowledge, for 15N isotopomers as well. The proposal of assignment has been assessed by the calculation of a number of force fields, theoretical (ab initio, density functional theory) approaches as well as by a set of simple valence internal coordinates force constants transferred from benzene using the pure vibrational force field approximation. In all cases, the root mean square (rms) for the wavenumbers turn out to be lower than the best obtained so far, i.e. 6.6 cm(-1), as stated by Wiberg et al.
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http://dx.doi.org/10.1016/s1386-1425(03)00082-9 | DOI Listing |
Prep Biochem Biotechnol
January 2025
Xinjiang University, Xinjiang, China.
This study aimed to optimize the ultrasonic/microwave-assisted extraction (UAME) technique of polysaccharides (EAP-UM) by response surface methodology (RSM). The optimum conditions include: solid-liquid ratio of 1:23 g/mL, ultrasonic power of 252 W, microwave power of 417 W, and extraction time of 11 min. Under these conditions, the yield of polysaccharides reached 7.
View Article and Find Full Text PDFJ Clin Microbiol
January 2025
Clinical Microbiology Laboratory, Infectious Diseases Department, Instituto Nacional de Ciencias Médicas y Nutrición Salvador Zubirán, Tlalpan, Mexico City, Mexico.
Correct, rapid, and reliable filamentous fungi identification is crucial for timely diagnosis and therapy. We compared the performance of the FFLv4.0 MALDI Biotyper and MSI-2 to identify filamentous fungi from clinical isolates.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Key Laboratory of Precision and Intelligent Chemistry, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.
Born-Oppenheimer molecular dynamics (BOMD) simulations are of great interest for the dynamic properties of molecular and solid systems. However, BOMD simulations necessitate not only an extensive period of dynamical evolution but also costly self-consistent-field (SCF) electronic structure calculations, especially for hybrid functional-based BOMD (H-BOMD) simulations within plane-wave basis sets. Here, we propose an improved always stable predictor-corrector (ASPC) method for the wave function extrapolation to accelerate the plane-wave H-BOMD simulations, named projected ASPC (PASPC), yielding a wave function closer to the actual solution space and efficiently reducing the number of SCF iterations at each MD step.
View Article and Find Full Text PDFMethods Mol Biol
January 2025
Plant Sciences, Institute of Biology, Leiden University, Leiden, The Netherlands.
Flavonoids are a group of specialized metabolites that are ubiquitously found within the plant kingdom. While they fulfill various important functions within the plant, they are also utilized by humans in a variety of different fields such as medicine, food science, and agriculture. Thus, to elucidate the chemical composition of any given plant extract, extraction and identification of flavonoids are of high interest.
View Article and Find Full Text PDFJ Am Soc Mass Spectrom
January 2025
Federal Institute for Materials Research and Testing (BAM), Richard-Willstätter-Strasse 11, D-12489 Berlin, Germany.
The end groups of three- and four-arm star-shaped polylactides (PLA) with trimethylolpropane and pentaerythritol core structures were functionalized with acetic acid. Reaction products with different degrees of functionalization were analyzed by matrix-assisted laser desorption/ionization time-of-flight (MALDI-TOF) mass spectrometry. Additional gradient elution liquid adsorption chromatography (GELAC) measurements were performed to determine the degree of functionalization.
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