The excited-state lifetime of the 2,3-dimethylbut-2-yl (DMB) radical, a hexyl isomer, upon electronic excitation into the 3p Rydberg state at 265 nm, is measured by femtosecond time-resolved photoionization. It is shown that the 3p state deactivates in a two-step process, which is well described by two time constants of 25 and 400 fs. The results are compared to tert-butyl (t-C(4)H(9)), another tertiary radical investigated before. Time-dependent DFT calculations confirm the earlier suggestion that curve crossings along the C-C coordinate play an important role in the excited-state deactivation.
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http://dx.doi.org/10.1021/jp9062059 | DOI Listing |
J Chem Theory Comput
January 2025
State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, P. R. China.
Molecular docking is a crucial technique for elucidating protein-ligand interactions. Machine learning-based docking methods offer promising advantages over traditional approaches, with significant potential for further development. However, many current machine learning-based methods face challenges in ensuring the physical plausibility of generated docking poses.
View Article and Find Full Text PDFMolecules
January 2025
Center for Instrumental Analysis, Kyoto Pharmaceutical University, Yamashina-ku, Kyoto 607-8412, Japan.
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View Article and Find Full Text PDFBiomedicines
January 2025
Department of Chemistry and Biochemistry, Augusta University, Augusta, GA 30912, USA.
Natural cyclic peptides, a diverse class of bioactive compounds, have been isolated from various natural sources and are renowned for their extensive structural variability and broad spectrum of medicinal properties. Over 40 cyclic peptides or their derivatives are currently approved as medicines, underscoring their significant therapeutic potential. These compounds are employed in diverse roles, including antibiotics, antifungals, antiparasitics, immune modulators, and anti-inflammatory agents.
View Article and Find Full Text PDFBiomedicines
January 2025
Department of Chemistry, Faculty of Sciences, Canakkale Onsekiz Mart University, Terzioglu Campus, Canakkale 17100, Turkey.
: Tannic acid (TA) is a well-known natural phenolic acid composed of ten gallic acids linked to each other with ester bonding possessing excellent antioxidant properties in addition to antimicrobial and anticancer characteristics. Arginine (ARG) is a positively charged amino acid at physiological pH because of nitrogen-rich side chain. : Here, poly(tannic acid-co-arginine) (p(TA-co-ARG)) particles at three mole ratios, TA:ARG = 1:1, 1:2, and 1:3, were prepared via a Mannich condensation reaction between TA and ARG by utilizing formaldehyde as a linking agent.
View Article and Find Full Text PDFJ Biol Inorg Chem
January 2025
Department of Chemistry, Wayne State University, Detroit, MI, USA.
The discovery of cisplatin (cisPt) as an effective anticancer agent was a milestone in the health industry. Despite its success, undesired side effects and acquired resistance still limit the therapeutic usefulness of cisPt. Intrastrand adduct formation at consecutive purines and structural modifications of DNA caused by platinum(II) complexes are important factors for antitumor efficacy.
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