Search results
Search for "benchmarking" in Full Text gives 14 result(s) in Beilstein Journal of Organic Chemistry.
A laterally-fused N-heterocyclic carbene framework from polysubstituted aminoimidazo[5,1-b]oxazol-6-ium salts
Beilstein J. Org. Chem. 2024, 20, 621–627, doi:10.3762/bjoc.20.54
- seen with imidazolidines (cf. for IPr TEP[Ir] = 2050.2 cm−1) [34]. A benchmarking exercise was then performed looking at the reactivity of 13 compared against reaction of symmetrical IPrAuCl across a range of known gold-mediated transformations of alkynes featuring intermolecular attack [35
GlAIcomics: a deep neural network classifier for spectroscopy-augmented mass spectrometric glycans data
Beilstein J. Org. Chem. 2023, 19, 1825–1831, doi:10.3762/bjoc.19.134
- GalN as well as 8 other molecules. For benchmarking purposes, all spectra were annotated with true labels. By running the model inference for one spectrum multiple times we can measure the variability of its prediction probability for each category. If the model gives consistently a high probability
Vicinal difluorination as a C=C surrogate: an analog of piperine with enhanced solubility, photostability, and acetylcholinesterase inhibitory activity
Beilstein J. Org. Chem. 2020, 16, 2663–2670, doi:10.3762/bjoc.16.216
- systematically rotating three bonds (i.e., F–C–C–F, F–C–C=O, and O=C–N–C) in 120° increments and the starting structures were then geometry optimised and their energies calculated. To enable benchmarking against experiment, NMR spin–spin coupling constants were calculated for the lowest-energy final structures
Dawn of a new era in industrial photochemistry: the scale-up of micro- and mesostructured photoreactors
Beilstein J. Org. Chem. 2020, 16, 2484–2504, doi:10.3762/bjoc.16.202
- concentration of the photoactive molecule is also crucial for an efficient photoreactor operation. In this paper, we are aiming to give a comprehensive understanding for scale-up strategies by benchmarking selected photoreactors and by discussing transport phenomena in several other photoreactors. Keywords
Potent hemithioindigo-based antimitotics photocontrol the microtubule cytoskeleton in cellulo
Beilstein J. Org. Chem. 2020, 16, 125–134, doi:10.3762/bjoc.16.14
- potency determined in this representative mammalian cell line can be translated to other cell types, although their specific response (e.g., EC50 values) would need individual determination. Nocodazole was used as a benchmarking reference and mechanistic positive control in all in cellulo assays since it
Plasma membrane imaging with a fluorescent benzothiadiazole derivative
Beilstein J. Org. Chem. 2019, 15, 2644–2654, doi:10.3762/bjoc.15.257
- (GGA level) and ωB97XD (long range-corrected hybrid level) XCFs were employed. Both B97D3 and ωB97XD were strongly recommended by a thoroughly benchmarking of DFT methods for thermochemistry by Goerik and Grimme [55]. The new dye was then submitted to an MTT assay to investigate possible cytotoxicity
The phenyl vinyl ether–methanol complex: a model system for quantum chemistry benchmarking
Beilstein J. Org. Chem. 2018, 14, 1642–1654, doi:10.3762/bjoc.14.140
- progress made in experiments and theory/computational chemistry, there is still a need for improvement and benchmarking [7]. Many aromatic solute–solvent complexes have been studied in the gas phase (cf. [8][9][10] and references therein). Studied systems involving methanol as attached solvent molecule
- ], there is a need for benchmarking systems in order to improve and develop better theoretical approaches especially for non-covalently bound complexes. The study on PVE–MeOH is meant to present a further benchmark system, probably even more challenging than DPE–t-BuOH. For an experimental elucidation of
Are dispersion corrections accurate outside equilibrium? A case study on benzene
Beilstein J. Org. Chem. 2018, 14, 1181–1191, doi:10.3762/bjoc.14.99
- establish the role of effects beyond dipole pairs (including Axilrod–Teller–Muto terms, quadropole and higher multipole terms, and full many-body terms). We hope this work will drive development and use of new benchmarking sets, along these lines, which can test a wider range of physics and chemistry at and
Comparative profiling of well-defined copper reagents and precursors for the trifluoromethylation of aryl iodides
Beilstein J. Org. Chem. 2017, 13, 2297–2303, doi:10.3762/bjoc.13.225
- employed directly or generated in situ from precursors by published reports. Relative reactivities were also found to highly dependent on the nature of the iodoarenes. Keywords: benchmarking; copper; fluorine; fluoroalkylation; trifluoromethylation; Introduction Selectively fluorinated molecules that
- adequately describe a catalyst’s performance for the community. Explicit benchmarking in catalysis science is rarely reported in the literature (less than 500 mentions in approximately 1 × 106 articles describing catalytic phenomena) [17], and as methodologies for trifluoromethylation reactions continue to
Opportunities and challenges for the sustainable production of structurally complex diterpenoids in recombinant microbial systems
Beilstein J. Org. Chem. 2017, 13, 845–854, doi:10.3762/bjoc.13.85
- natural products has been accomplished with industrially relevant production titers [75][76][77]. However, at present there is no clear preference for one microbial production host as each engineering endeavor requires a de novo benchmarking for a specific terpenoid product, indicating that even minimal
Effective in silico prediction of new oxazolidinone antibiotics: force field simulations of the antibiotic–ribosome complex supervised by experiment and electronic structure methods
Beilstein J. Org. Chem. 2016, 12, 415–428, doi:10.3762/bjoc.12.45
- experimentally known MIC values of eight linezolid analogues were used in order to crosscheck the robustness of our model. In a final step, this benchmarking led to the prediction of several new and promising lead compounds. Synthesis and biological evaluation of the new compounds are on the way. Keywords
Computational study of the rate constants and free energies of intramolecular radical addition to substituted anilines
Beilstein J. Org. Chem. 2013, 9, 1620–1629, doi:10.3762/bjoc.9.185
- enthalpies and relative values for different compounds (trends) should have an error <1 kcal mol−1. Results and Discussion Theoretical methods and benchmarking Computational details The quantum chemical calculations have been performed with the TURBOMOLE 6.4 suite of programs [34]. All geometry optimizations
- optimized gas phase geometries. The solvation contribution was then added to the gas phase free energies. The 5-exo cyclization as benchmark In order to find reliable computational methods for the description of the radical additions, we sought for systems for benchmarking that are structurally related to
- solvation effects, which might be an explanation for the better agreement of the rate constant presented in this work compared to the experimental value [53]. In order to increase the validity of the benchmarking, the rate constants k were calculated for a number of temperatures and compared to the values
Combined bead polymerization and Cinchona organocatalyst immobilization by thiol–ene addition
Beilstein J. Org. Chem. 2012, 8, 1126–1133, doi:10.3762/bjoc.8.125
- benchmarking. As a rough indication of activity, we started out by investigating quinine (1) and supported catalyst 10a–d in the Michael addition of 3-methoxythiophenol and cyclohex-2-enone (Table 1) [17]. Although the performance of quinine in this reaction is poor with regards to selectivity (providing only
- 23% ee), and probably not very useful for benchmarking, the supported catalysts 10a–d were obviously catalytically active, albeit modestly selective compared to the free catalyst, giving quantitative yields and a selectivity of 11–14% ee. Of greater interest was the performance of the primary amine
Halide exchanged Hoveyda-type complexes in olefin metathesis
Beilstein J. Org. Chem. 2010, 6, 1091–1098, doi:10.3762/bjoc.6.125
- the slowest catalyst for this transformation. Nevertheless, the performance of 3 is, when taking the results from the benchmarking in ROMP into account, remarkable. Complex 3 is a fairly good catalyst for this easy transformation and outperforms M2 [32]. With these results at our disposal, we
Other Beilstein-Institut Open Science Activities
