Absolute Configuration of (−)-Cubebin, a Classical Lignan with Pharmacological Potential, Defined by Means of Chiroptical Spectroscopy

Combined application of DP4+ and ANN‐PRA to determine the relative configuration of natural products: The alpha‐bisabol case study

“…It is interesting to highlight that although these new methodologies are well recognized in the literature, their combined use is not frequently applied. [ 15,21,23 ] Therefore, in this case study, we intend to show the advantages of the complementary use of H‐ and C‐DP4+, to obtain optimal results in the differentiation of the stereoisomers, validating the proposal with ANN‐PRA method.…”

“…[1,4] For years, our research group has been dedicated to applying and developing new tools for the structural elucidation of complex natural products by means of quantum chemical calculations of NMR parameters. [2,[14][15][16][17][18][19][20][21][22][23] The chemical shifts (δ) linear scaling factors developed in our group are widely accessible to nonspecialists and have been successfully applied to structural characterization and revision of different natural products. [2,14] Therefore, following our continuous interest in the field, in this article, we discuss a case study focusing on the analysis of the stereostructure of the sesquiterpene (À)-α-bisabolol (αBis) (Figure 1).…”

Novel A-π-D-π-A type non-fullerene acceptors of dithienyl diketopyrropopyrrole derivatives to enhance organic photovoltaic applications: a DFT study

“…26 The in-depth investigation of TMR was done with DFT computing with its sub-method TD-DFT (time-dependent DFT), which was engaged to study the excited state properties. To execute the λ max (wavelength of maximum absorption), we used multiple approaches: B3LYP, 27 CAM-B3LYP, 28 MPW1PW91, 29 and ωB97XD 25 with 6-31G(d,p) basis set, in solvent phase. Spectral depiction of λ max was achieved through Origin 6.0 software.…”

Combining the power of DP4+ and ANN-PRA analysis on stereochemical assignments: structural validation of bioactive cyclic peroxide from the marine sponge Plakortis angulospiculatus

“…Due to the points raised above and based on the fact that our research group has been dedicated to applying and developing new tools for the structural elucidation of complex natural products by means of quantum chemical calculations of NMR parameters, 6,16–28 following our continuous interest in the field, in this article, we discuss the first analysis of the stereoisomers of the bioactive cyclic peroxide from the marine sponge Plakortis angulospiculatus (Fig. 1).…”