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Search for "computational" in Full Text gives 613 result(s) in Beilstein Journal of Organic Chemistry. Showing first 200.
The trans-influence in gold chemistry from a catalytic perspective
Beilstein J. Org. Chem. 2026, 22, 838–856, doi:10.3762/bjoc.22.66
- σ-MOs is reduced by SO mixing with the Au(dπ)-based MOs. Further computational exploration of the trans-influence of various ligands L was conducted on three series of model complexes: trans-[HAu(C6H5)2L]q, cis-[HAu(C^C)L], and [HAu(C^N)L]q+1. Ligands L in trans position have by far the largest
- alkene insertions invariably show 1,2-insertions to be energetically more favourable. However, these do not generate Heck-type arylated olefins. A detailed spectroscopic, kinetic and computational study by Budzelaar et al. has recently clarified that these reactions in fact follow a nucleophile addition
- [98]. A wider ranging computational study involving various alkene substrates and ligand variations confirmed the nucleophilic attack on alkenes by triflate as the energetically preferred pathway for P^N complexes [99]. These results also showed that for the more donating P^P chelates a migratory
Synthesis and biological evaluation of new brassinosteroid analogs with C-22 benzoate function
Beilstein J. Org. Chem. 2026, 22, 753–762, doi:10.3762/bjoc.22.57
- RLIT results obtained at 1 × 10−8 M follow a similar pattern. This result is probably a mere coincidence, but we believe it is worth to mention it. Molecular docking study Molecular docking is a computational tool that is widely used to evaluate the association process of BR analogs to the active site
Rongalite addition to dienones: diastereoselectivity in cyclic sulfone synthesis; stereochemical rationalization and prospects as a general conjugate nucleophile
Beilstein J. Org. Chem. 2026, 22, 742–752, doi:10.3762/bjoc.22.56
- experimental and computational study of the diastereoselectivity of cyclic sulfone synthesis by reaction of Rongalite with doubly electrophilic dienones is presented. Computational methods, including density functional theory, conformational search methods, and internal reaction coordinate methods, have been
- high concentration of ≈80% acetic acid (pH ≈3), it seemed plausible that activation of the dienone carbonyl group would occur by hydrogen-bonding, rather than complete proton transfer to the carbonyl oxygen lone pairs [29]. We therefore included explicit solvation with acetic acid in our computational
- Information File 1 for a graphical representation of this and TS images directly generated from the computational data). The analogous calculations for 1a and 1b showed a much smaller difference in activation barrier, 1.0 kcal/mol, which is consistent with the lower selectivity observed for that substrate
Synthesis of heterocycles based on azomethine ylides from α-amino acids (or amines) and carbonyl compounds
Beilstein J. Org. Chem. 2026, 22, 705–741, doi:10.3762/bjoc.22.55
- , maleimides, alkenyl sulfones, β-nitrostyrene, chalcone, acrylonitrile, N,N-dimethylacrylamide, and N-acryloyloxazolidin-2-one. Using computational density functional theory (DFT), the authors concluded that the diastereoselectivity of the reaction is influenced by the size of the ligand, the presence or
- -quinolyl, 2-pyridyl, and 4-pyridyl fragments. It is worth noting that 1-(4-nitrophenyl)-1,3-butadiene (40) and 1,1-bis(2-pyridyl)ethylene (41) also proved to be suitable substrates in this reaction (Scheme 20). It was demonstrated by computational methods (DFT) that electronic effects within the
Harnessing light energy with molecules
Beilstein J. Org. Chem. 2026, 22, 680–682, doi:10.3762/bjoc.22.52
- structure by a heteroatom (oxygen or nitrogen) in donor–acceptor, push–pull NBD derivatives are reported. In a computational study, Pawar and co-workers [7] further expanded the NBD structure by elongating the unsaturated bridge with different heteroatoms or functional groups. Azobenzenes, interconverting
- a computational study on the mechanism of photodenitrogenation of diazabicyclo[2.2.1]heptenes. We are grateful to all authors who have contributed to this thematic issue. The contributions show how harnessing of light energy can be finely tuned by structural modifications and used for diverse
Using generative AI to transform peptide hits into small molecule leads
Beilstein J. Org. Chem. 2026, 22, 672–679, doi:10.3762/bjoc.22.51
- straightforward and generalisable workflow with a reasonable success rate for achieving the transformation from peptide to small molecule inhibitor. With the rapid maturation of computational tools based on artificial intelligence (AI), this Perspective highlights selected nascent examples where AI has been used
- bound complexes, including computational analysis of the amino acid interactions (SiteMap [16]) and hydration in the binding pocket (grid inhomogeneous solvation theory [17] in AmberTools [18]). The pharmacophores were then used as the basis for virtual screening with docking (Glide [19][20]) to obtain
- triaging generated candidates prior to more resource-intensive modelling, laboratory synthesis, and evaluation in functional assays. Deep learning for protein structure prediction The growing wealth of structural data in the Protein Data Bank, along with ongoing improvements in computational processing
Photoorganocatalytic trifluoromethylation of (het)arenes in green conditions
Beilstein J. Org. Chem. 2026, 22, 662–671, doi:10.3762/bjoc.22.50
- Information Supporting Information File 2: Experimental part, copies of NMR spectra and computational data. Acknowledgements We thank Dr. Y.B. Malysheva for registration of NMR spectra and S.A. Churkin for technical support. Funding The research was carried out in Laboratory “Chemistry of natural products
Advantages of PROTACs in achieving selective degradation of homologous protein families
Beilstein J. Org. Chem. 2026, 22, 628–661, doi:10.3762/bjoc.22.49
Computational prediction of C–H hydricities and their use in predicting the regioselectivity of electron-rich C–H functionalisation reactions
Beilstein J. Org. Chem. 2026, 22, 603–610, doi:10.3762/bjoc.22.46
- Information Supporting Information File 10: Additional computational data. Acknowledgements The authors thank Henry Teahan for implementing the steric information on the regioselect server. Funding The following sources of funding are acknowledged: the Independent Research Foundation Denmark (DFF; grant
![[Graphic 6]](/bjoc/content/inline/1860-5397-22-46-i8.svg?max-width=637&scale=1.18182)
Molecular tweezer–peptide conjugates disrupt the protein–protein interaction between survivin and histone H3 essential in mitosis
Beilstein J. Org. Chem. 2026, 22, 557–567, doi:10.3762/bjoc.22.41
- by computational modeling (MD and QM/MM simulations) as well as structural biology (NMR/X-ray). Following our powerful concept of reinforcing natural peptide–protein interactions by tweezer conjugation [9][10], we envisaged to attach molecular tweezers to the histone H3 terminus at a distance which
Concept-driven strategies in target-oriented synthesis
Beilstein J. Org. Chem. 2026, 22, 451–454, doi:10.3762/bjoc.22.32
- computational methodology are poised to enhance both accuracy and efficiency, thereby opening new opportunities across various branches of chemical and data sciences. However, while these achievements exemplify the collaborative spirit of scientific inquiry, it is essential to recognize that the primary focus
Synthesis and anti-cancer activity of naphthalimide–organylselanyl conjugates
Beilstein J. Org. Chem. 2026, 22, 416–435, doi:10.3762/bjoc.22.29
- solid state structure of the compound 7. All the above-mentioned non-bonded interaction distances are shorter than the sum of the van der Waals radii of the respective elements in contact [55]. Computational analysis To further evaluate the energy-minimised structures useful for molecular
- . X-ray data Table 3 shows the X-ray data of compound 7. In addition, a packing diagram of compound 7 in the crystal can be found in Figure S20 in Supporting Information File 1. Computational details All computational calculations were carried out using the Gaussian 16 (g16) program [76]. Geometry
Electrosynthetic access to unsymmetrical oxaza[8]helicenes with high chiral stability and strong circularly polarized luminescence (CPL)
Beilstein J. Org. Chem. 2026, 22, 372–382, doi:10.3762/bjoc.22.25
- : Cartesian coordinates of DFT calculations. Acknowledgements We acknowledge the technical staff of the Comprehensive Analysis Center at SANKEN, The University of Osaka. Computations were performed at the Research Center for Computational Science, Okazaki, Japan (Project: 25-IMS-C280). Funding This work was
Recent advances in the cleavage of non-activated amides
Beilstein J. Org. Chem. 2026, 22, 352–369, doi:10.3762/bjoc.22.23
- lower reactivity than the twisted N-Boc-N-phenylbenzamide (177) but was more reactive than N,N-dialkylamides 3, 4, 168, 169, and 170. Computational analysis also revealed that the intramolecular nucleophilic attack of intermediate AF through transition state AG constitutes the rate-determining step
Arene activation via π-bond localization: concepts and opportunities
Beilstein J. Org. Chem. 2026, 22, 257–273, doi:10.3762/bjoc.22.19
- process. Subsequent computational studies, however, refined this mechanistic understanding, revealing that reductive elimination proceeds through coupling of the C(3) terminus of the η1-allyl fragment with the para-carbon of the η3-benzyl ligand (Scheme 6A, right) [75]. Together, these insights
- introduced by Cheong and Altman in 2020 (Figure 10A) [83]. In this study, the authors explored an intramolecular, decarboxylative C–H functionalization of benzylic electrophiles, uncovering a decisive role of the base in governing site selectivity. Computational and mechanistic analyses revealed that only
- [80]. Computational investigations of this latter transformation identified an η3-allylnaphthalene–η1-allenyl palladium complex as the key to achieving ortho-selectivity (Figure 10B) [85][86]. Building on these insights, the Bao group employed malonates as alkylating agents in reactions with
Screwing the helical chirality through terminal peri-functionalization
Beilstein J. Org. Chem. 2026, 22, 205–212, doi:10.3762/bjoc.22.14
- enantioselectivity. Notably, [6]helicene 3k was also readily produced, via kinetic resolution (Scheme 1). Computational studies suggested that hydrogen bonding and π interactions between the reactants and catalyst L1 controlled the stereochemical output of the products 3. The catalyst proximate both reactants to
Improved synthesis and physicochemical characterization of the selective serotonin 2A receptor agonist 25CN-NBOH
Beilstein J. Org. Chem. 2026, 22, 175–184, doi:10.3762/bjoc.22.11
- and 0.1% phosphoric acid in the ratios 35:65 and 25:75, v/v for the distribution coefficient and stability experiments, respectively. The ChemStation software (Version B.04.03, Agilent Technologies) was used for instrument control and data collection. Computational chemistry DFT calculations were
Symmetrical D–π–A–π–D indanone dyes: a new design for nonlinear optics and cyanide detection
Beilstein J. Org. Chem. 2026, 22, 131–142, doi:10.3762/bjoc.22.6
- extinction coefficient Also, dyes exhibit positive solvatochromism, consistent with their ICT characteristics. Moreover, synthesized symmetric dyes containing D–π–A–π–D systems were analyzed using experimental and computational methods for second-order nonlinear optical properties. NLO measurements conducted
Sustainable electrochemical synthesis of aliphatic nitro-NNO-azoxy compounds employing ammonium dinitramide and their in vitro evaluation as potential nitric oxide donors and fungicides
Beilstein J. Org. Chem. 2025, 21, 2739–2754, doi:10.3762/bjoc.21.211
- spectroscopy using 1,1,2,2-tetrachloroethane as an internal standard. Computational details: DFT computations were performed for 1 atm. and 298.15 K in Orca 6.1.0 package [93]. Results were visualized in Chemcraft 1.8 program. For conformationally flexible structures, generation of conformational ensembles was
- all compounds, XRD of 2c, computational details, and copies of 1H, 13C, 14N, 1H,13C HSQC, and 1H,13C HMBC NMR spectra. Supporting Information File 5: Crystallographic information for compound 2c. Supporting Information File 6: CheckCIF report for the data of 2c. Acknowledgements Crystal structure
Mechanistic insights into hydroxy(tosyloxy)iodobenzene-mediated ditosyloxylation of chalcones: a DFT study
Beilstein J. Org. Chem. 2025, 21, 2703–2715, doi:10.3762/bjoc.21.208
- )3/CH3OH, PhI(OCOCH3)2/CH3OH and PhI(OH)OTs/CH3OH in polar nucleophilic solvents [24][25][26][27][28]. A number of experimental and computational studies have explored the reaction pathway for these oxidative rearrangement reactions under metal-free conditions with the use of hypervalent iodine(III
- computationally. The results obtained for chalcones are in qualitative agreement with results reported for substituted styrenes [31]. Computational Methodology Quantum chemical calculations were carried out using Gaussian 09 package [37]. The hybrid exchange-correlation functional B3LYP-D3 (including dispersion
Thiazolidinones: novel insights from microwave synthesis, computational studies, and potentially bioactive hybrids
Beilstein J. Org. Chem. 2025, 21, 2618–2636, doi:10.3762/bjoc.21.203
Isoorotamide-based peptide nucleic acid nucleobases with extended linkers aimed at distal base recognition of adenosine in double helical RNA
Beilstein J. Org. Chem. 2025, 21, 2513–2523, doi:10.3762/bjoc.21.193
- UV melting and ITC, Db2 showed especially poor affinity for the U–A base pair in HRP1. To help explain experimental binding results, we turned to computational molecular dynamics modeling using HRP1 and PNA1–3 as a model based on the PNA–dhRNA triplex provided by previous NMR studies [41] (for
- phenyl group out of the plane of the isoorotamide is required. Such distortion likely causes a disruption in triplex stability. Together, the UV melting data and computational modeling offer several lessons for future monomer design. First, despite the success of past nucleobases that incorporate a
- calorimetry.c Supporting Information Supporting Information File 20: General synthetic details and procedures, characterization data for synthetic intermediates, biophysical assays, and computational details. Acknowledgements We thank Ilze Kumpina for help with the ITC data analysis. Funding This work was
Synthesis of the tetracyclic skeleton of Aspidosperma alkaloids via PET-initiated cationic radical-derived interrupted [2 + 2]/retro-Mannich reaction
Beilstein J. Org. Chem. 2025, 21, 2470–2478, doi:10.3762/bjoc.21.189
- construction of the tetracyclic core of Aspidosperma alkaloids. Our method involves an Ir-catalyzed PET reaction of K for the stereoselective formation of the cis-configured BC bicyclic core with an all-carbon quaternary center [25][26]. Computational studies suggest that the observed tandem PET reaction of K
- 62% and 58%, respectively. Computational study The synthesis of (±)-aspidospermidine (1) and (±)-limaspermidine (2) showcased the effectiveness of our strategy for constructing complex monoterpene indole alkaloids [26]. In this work, we turned our attention to investigating the mechanistic
- synthesis; d) naturally occurring Aspidosperma alkaloids; e) ring strain energy of cyclopentene, bicyclo[3.2.0]heptane, cycloheptane, cyclobutene, bicyclo[2.2.0]hexane and cyclohexane. Computational study. a) Energy profiles from IN1 to IN3 and spin density of TS2 (isovalue = 0.004), solvated (SMD) Gibbs
The intramolecular stabilizing effects of O-benzoyl substituents as a driving force of the acid-promoted pyranoside-into-furanoside rearrangement
Beilstein J. Org. Chem. 2025, 21, 2456–2464, doi:10.3762/bjoc.21.187
- , we turned to computational studies to elucidate the driving force of this pyranoside-into-furanoside isomerisation. The DFT B3LYP-D3 approach was employed for this task with additional validation of its results at DLPNO-CCSD(T) level for the lowest energy conformers. The results demonstrate that the
- in this case, a computational study was carried out. Herein, we report the obtained results. Computational Details All the calculations were performed using the ORCA 5.0.4 software package [32]. DFT B3LYP functional with the third order Grimme’s correction (D3) [33] and def2-TZVP [34] basis set were
- employed. CPCM model [35] with the default parameters for methylene chloride was used to account for bulk solvent effects. Such choice of computational parameters for protected carbohydrate molecules was validated in our previous investigation [36]. The defgrid3 option was used throughout the calculations
Conformational effects on iodide binding: a comparative study of flexible and rigid carbazole macrocyclic analogs
Beilstein J. Org. Chem. 2025, 21, 2369–2375, doi:10.3762/bjoc.21.181
- computational schematic (Figures S16 and S17 in Supporting Information File 1), the anions are positioned within the macrocycle cavity, exhibiting close contacts to hydrogen atoms on the bridging benzene rings, peripheral substituted phenyl groups, and carbazole moieties. These spatial interactions suggest a
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