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Quantum chemical studies of carbon-based graphene-like nanostructures: from benzene to coronene.
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January 2025
Department of Chemistry, Federal Institute of Education, Science and Technology of Espírito Santo, Av. Min. Salgado Filho, Vila Velha, 29106-010, Espírito Santo, Brazil.
Context: This study presents quantum chemical analysis of 14 distinct carbon-based nanostructures (CBN), ranging from simple molecules, like benzene, to more complex structures, such as coronene, which serves as an exemplary graphene-like model. The investigation focuses on elucidating the relationships between molecular orbital (MO) energies, the energy band gaps, electron occupation numbers (eON), electronic conduction, and the compound topologies, seeking to find the one that approaches most of a graphene-like structure for in silico studies. Through detailed examination of molecular properties including chemical hardness and chemical potential, we demonstrate that the electronic exchange between orbitals is directly influenced by the structural topology of the carbon-based nanostructures, as the electron occupation numbers and the molecular orbital energies.
View Article and Find Full Text PDFMethadone metabolite (EDDP) crystals in urine: a case report.
Scand J Clin Lab Invest
January 2025
Section of Clinical Biochemistry, University of Verona, Verona, Italy.
Crystals in urinary sediment are commonly recognized structures, typically identified by a combination of crystal morphology and urine pH. In this paper, we present the first reported case of EDDP (2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidene) crystals, the primary metabolite of methadone, in a 67-year-old male with hepatorenal syndrome. Routine urinalysis revealed numerous needle-shaped crystals, which prompted further investigation.
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View Article and Find Full Text PDFIn-Situ Monitoring of Dissolution and Crystallization Processes of Carbamazepine Using Low-Frequency Raman Spectroscopy and Multivariate Analysis.
Chem Pharm Bull (Tokyo)
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Department of Molecular Pharmaceutics, Meiji Pharmaceutical University, 2-522-1 Noshio, Kiyose, Tokyo 204-8588, Japan.
Optimization of the manufacturing process based on scientific evidence is essential for quality control of active pharmaceutical ingredients. Real-time monitoring can ensure the production of stable quality crystals in the crystallization process. Raman spectroscopy is an attractive tool for pharmaceutical quality evaluation and process analytical technology because of its ability to analyze samples non-destructively and rapidly.
View Article and Find Full Text PDFIn this work, we investigated individual bacteria belonging to strains of the Beijing family with different drug sensitivity (sensitive, multi and extensive drug-resistant) by surface-enhanced Raman spectroscopy (SERS) in the fingerprint region. The latter is focused on the spectral bands, which correspond to a set of glutathione bands and DNA methylation patterns revealed due to 5-methylcytosine spectral biomarkers. It is shown that these spectral features can be correlated with drug sensitivity and DNA methylation.
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