FT-IR spectra of 5-methyl-2-(p-methylaminophenyl)benzoxazole was recorded and analysed. The vibrational frequencies of the compound have been computed using the Hartree-Fock/6-31G* basis and compared with the experimental values.
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http://dx.doi.org/10.1016/j.saa.2007.04.034 | DOI Listing |
J Comput Chem
January 2025
Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing, China.
Various electronically excited states and the feasibility of direct laser cooling of SH, SeH, and TeH are investigated using the highly accurate ab initio and dynamical methods. For the detailed calculations of the seven low-lying Λ-S states of SH, we utilized the internally contracted multireference configuration interaction approach, considering the spin-orbit coupling (SOC) effects. Our calculated spectroscopic constants are in very good agreement with the available experimental results.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Astrophysik/I. Physikalisches Institut, Universität zu Köln, Köln 50937, Germany.
The methoxy radical, CHO, has long been studied experimentally and theoretically by spectroscopists because it displays a weak Jahn-Teller effect in its electronic ground state, combined with a strong spin-orbit interaction. In this work, we report an extension of the measurement of the pure rotational spectrum of the radical in its vibrational ground state in the submillimeter-wave region (350-860 GHz). CHO was produced by H-abstraction from methanol using F atoms, and its spectrum was probed in absorption using an association of source-frequency modulation and Zeeman modulation spectroscopy.
View Article and Find Full Text PDFACS Nano
January 2025
Instituto de Física de São Carlos, Universidade de São Paulo, São Carlos 13566-590, Brazil.
Monolayers of transition-metal dichalcogenides, such as MoS, have attracted significant attention for their exceptional electronic and optical properties, positioning them as ideal candidates for advanced optoelectronic applications. Despite their strong excitonic effects, the atomic-scale thickness of these materials limits their light absorption efficiency, necessitating innovative strategies to enhance light-matter interactions. Plasmonic nanostructures offer a promising solution to overcome those challenges by amplifying the electromagnetic field and also introducing other mechanisms, such as hot electron injection.
View Article and Find Full Text PDFSpectrochim Acta A Mol Biomol Spectrosc
January 2025
Laboratory of Molecular Spectroscopy, Institute of Chemistry, ELTE Eötvös Loránd University, PO Box 32, H-1518 Budapest, Hungary; Centre for Astrophysics and Space Science, ELTE Eötvös Loránd University, PO Box 32, H-1518 Budapest, Hungary. Electronic address:
γ-valerolactone (GVL) and its unmethylated counterpart, γ-butyrolactone (GBL), are important compounds with a wide range of potential uses. For example, GVL is proposed as an ideal alternative renewable energy source, while GBL can be utilized as an electrolyte. Understanding the combustion mechanisms of these compounds is crucial for optimizing their use as energy sources and monitoring the products formed during combustion.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Xinjiang Key Laboratory of Solid State Physics and Devices, Xinjiang University, Urumqi 830017, China.
The collisional energy transfer between vibrational excited H2(1, 7) and CO2 was investigated by exciting H2 to a vibrational excited state of v = 1, J = 7 by the stimulated Raman scattering technique. The coherent anti-Stokes Raman spectroscopy (CARS) technique determined that H2 was excited to the H2(1, 7) state. Varying the cuvette temperature, the number of H2(1, 7) particles was found to increase with the increase in H2 molar ratio α by scanning the intensity of the CARS spectrum, with peaks at different α at a temperature of 363 ± 15 K, but the peak temperature was not sensitive to α.
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