Nachrichten aus der Chemie, Год журнала: 2024, Номер 72(6), С. 52 - 55
Опубликована: Май 31, 2024
Chinese Chemical Letters, Год журнала: 2025, Номер unknown, С. 111149 - 111149
Опубликована: Март 1, 2025
Язык: Английский
Процитировано
0
Journal of the American Chemical Society, Год журнала: 2024, Номер unknown
Опубликована: Дек. 11, 2024
This research starts with the analysis of some fragments Berlin Wall street art for characterization painting materials. The spectroscopic results provide a general description paint executive technique but more importantly open way to new advantage Raman application analytic acrylic colors. study highlights correlation between peak intensity and compound percentage explores powerful deep learning quantification pigment mixture in commercial products from spectra acquired hand-held equipment (BRAVO by Bruker). reveals ability convolutional neural network (CNN) algorithm analyze predict ratio coloring compounds. reference materials calibration training were obtained dilution colors commonly practiced artists, using Schmincke brand paints. For first time, investigation provides valuable insights into calibrations determining dye mixtures products, offering opportunity analytical spectrometers contributing comprehensive understanding artists' techniques art.
Язык: Английский
Процитировано
2
Опубликована: Апрель 16, 2024
In this work we predict, among more than a billion possibilities, the best candidates of halogenated [6]helicenes in order to obtain excellent chiroptical properties terms rotatory strength (R). We have used DFT calculations randomly create derivatives from 1 16 halogen atoms, that were then as data set train different deep neural network models. It is worth noting simplest model affords parametrization allows easily predict value R for any hexahalogenated [6]helicene. The correlation between calculated and predicted increases together with complexity model. results show some positions halogens are preferred increase value. sense, also synthesized higher R, obtaining values obtained experimentally, by DFT-calculations machine learning predictions.
Язык: Английский
Процитировано
1
Angewandte Chemie International Edition, Год журнала: 2024, Номер 63(44)
Опубликована: Авг. 13, 2024
Abstract A reagent‐controlled diastereodivergent copper‐catalyzed borylative difunctionalization is reported. The formation of Lewis adducts that guide selectivity commonly invoked in organic reaction mechanisms. Using density functional theory calculations, we identified BpinBdan as a sterically similar and less acidic alternative to B 2 pin . newly developed aldol domino the proof‐of‐concept, demonstrate change stereochemical outcome by simple borylating reagent—B affords diastereomer associated with coordination control while overturns this mode binding. We show strategy can be generalized other scaffolds and, more importantly, does not alter diastereomeric when involved. viewed mechanistic probe for future borylation reactions.
Язык: Английский
Процитировано
1
Angewandte Chemie, Год журнала: 2024, Номер 136(44)
Опубликована: Авг. 13, 2024
Abstract A reagent‐controlled diastereodivergent copper‐catalyzed borylative difunctionalization is reported. The formation of Lewis adducts that guide selectivity commonly invoked in organic reaction mechanisms. Using density functional theory calculations, we identified BpinBdan as a sterically similar and less acidic alternative to B 2 pin . newly developed aldol domino the proof‐of‐concept, demonstrate change stereochemical outcome by simple borylating reagent—B affords diastereomer associated with coordination control while overturns this mode binding. We show strategy can be generalized other scaffolds and, more importantly, does not alter diastereomeric when involved. viewed mechanistic probe for future borylation reactions.
Язык: Английский
Процитировано
1
Nachrichten aus der Chemie, Год журнала: 2024, Номер 72(6), С. 52 - 55
Опубликована: Май 31, 2024
Процитировано
0