The long-standing problem of the calculation of the optical rotation (OR) of (R)-methyloxirane in aqueous solution at different wavelengths is solved by means of a novel gauge-invariant computational protocol able to take into account at the same time for intramolecular averaging specific and bulk solvent effects, leading for the first time to a quantitative agreement (both sign and absolute value) between computed and experimental OR values at several frequencies.
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http://dx.doi.org/10.1021/ct400061z | DOI Listing |
J Oral Biosci
December 2024
Faculty of Medicine, Dentistry, and Pharmaceutical Sciences, Okayama University, 1-1-1 Tsushima-naka, kita-ku, Okayama, Japan. Electronic address:
Objectives: The bacterium Porphyromonas gingivalis is a major causative agent of periodontitis. In this study, the anti-P. gingivalis compound in bilberry (Vaccinium myrtillus L.
View Article and Find Full Text PDFJ Mater Chem B
January 2025
Liaoning & Shenyang Key Laboratory of Functional Dye and Pigment, Shenyang University of Chemical Technology, Shenyang, China.
A pair of aza-BODIPY isomers, 1,7-di--butyl-3,5-dinaphthyl (Nap-BDP) and 1,7-dinaphthyl-3,5-di--butyl (revNap-BDP), were prepared in this study. According to the single crystal X-ray analysis, Nap-BDP exhibited an orthogonal structure. Owing to the difference in orthogonality and -Bu rotation between Nap-BDP and revNap-BDP, their spectral performances, including maximum absorption and emission, full width at half maximum, fluorescence quantum yield, photostability, singlet oxygen generation and photothermal conversion efficiency, were obviously different.
View Article and Find Full Text PDFNanomaterials (Basel)
December 2024
Italian National Agency for New Technologies, Energy and Sustainable Economic Development (ENEA), Portici Research Centre, P.le E. Fermi 1, Portici, 80055 Naples, Italy.
In recent years, the morphology control of semiconductor nanomaterials has been attracting increasing attention toward maximizing their functional properties and reaching their end use in real-world devices. However, the development of easy and cost-effective methods for preparing large-scale patterned semiconductor structures on flexible temperature-sensitive substrates remains ever in demand. In this study, vapor post-treatment (VPT) is investigated as a potential, simple and low-cost post-preparative method to morphologically modify gravure-printed zinc oxide (ZnO) nanoparticulate thin films at low temperatures.
View Article and Find Full Text PDFJ Org Chem
December 2024
Chemistry and Materials Program, College of Engineering, Shibaura Institute of Technology, 3-7-5 Toyosu, Kohto-ku, Tokyo 135-8548, Japan.
Both enantiomers of 2-ethylquinazolin-4-ones bearing -CHO/CDO and CHO/CHO phenyl groups at the N3 position were prepared. These are isotopic atropisomeric compounds based on a remote and conformationally flexible H/D and C/C discrimination, and it was found that a CHCl solution of -CHO/CDO derivative shows a slight specific optical rotation. Furthermore, diastereomeric quinazolinone derivatives bearing a chiral carbon were prepared, and their stereochemical purities and rotational stability as well as the isotopic atropisomerism were verified by H NMR and chiral high-performance liquid chromatography (HPLC) analyses.
View Article and Find Full Text PDFNat Prod Res
December 2024
Department of Chemistry, Biology, and Marine Science, University of the Ryukyus, Nishihara, Japan.
One new acyclic norditerpenoid, lamellodysideol () was isolated from the Indonesian marine sponge together with known phytol (). The structure of was determined on the basis of spectral evidence and by comparison with known related molecules including optical rotation data. The relative configurations of and were proposed using quantum chemical calculation of NMR chemical shifts at DFT levels.
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