Stability trends in carbocation intermediates stemming from germacrene A and hedycaryol

• Naziha Tarannam,
• Prashant Kumar Gupta,
• Shani Zev and
• Dan Thomas Major

Beilstein J. Org. Chem. 2024, 20, 1189–1197, doi:10.3762/bjoc.20.101

• and hedycaryol were prepared from their corresponding SMILES string using the RDKit library [30]. Electronic structure calculations on these carbocations were performed using the hybrid DFT functional M06-2X [31] and with the range-separated hybrid meta-GGA functional ωB97M-V [32] with the 6-31+G(d,p

Structure–property relationships in dicyanopyrazinoquinoxalines and their hydrogen-bonding-capable dihydropyrazinoquinoxalinedione derivatives

• Tural N. Akhmedov,
• Ajeet Kumar,
• Daken J. Starkenburg,
• Kyle J. Chesney,
• Khalil A. Abboud,
• Novruz G. Akhmedov,
• Jiangeng Xue and
• Ronald K. Castellano

Beilstein J. Org. Chem. 2024, 20, 1037–1052, doi:10.3762/bjoc.20.92

• illustrated in Figures S37–S41 (Supporting Information File 1). This serves as good evidence that the synthesized compounds exhibit no signs of aggregation in DMSO within the assessed concentration range (i.e., 2.5–45 μM). Electronic structure calculations Gas-phase computational investigations were conducted

• ). Cyclic voltammetric measurements of DCPQs, specifically 4a and 6a, and DPQDs 4b and 6b, support the overall trends observed through the electronic structure calculations. X-ray crystallography Single crystal X-ray diffraction data could be obtained for 2b, 5b, and 6b. Figure 6 illustrates the single

Electron-beam-promoted fullerene dimerization in nanotubes: insights from DFT computations

• Laura Abella,
• Gerard Novell-Leruth,
• Josep M. Ricart,
• Josep M. Poblet and
• Antonio Rodríguez-Fortea

Beilstein J. Org. Chem. 2024, 20, 92–100, doi:10.3762/bjoc.20.10

• -TEM images and movies will provide us a deeper understanding of fullerene coalescence processes in peapods. Computational Methods The Amsterdam Density Functional (ADF) code [21][22] was used for the electronic structure calculations and to optimize reactants, products, intermediates and transition

Comparative study of thermally activated delayed fluorescent properties of donor–acceptor and donor–acceptor–donor architectures based on phenoxazine and dibenzo[a,j]phenazine

• Saika Izumi,
• Prasannamani Govindharaj,
• Anna Drewniak,
• Paola Zimmermann Crocomo,
• Satoshi Minakata,
• Leonardo Evaristo de Sousa,
• Piotr de Silva,
• Przemyslaw Data and
• Youhei Takeda

Beilstein J. Org. Chem. 2022, 18, 459–468, doi:10.3762/bjoc.18.48

• was kept around 10%, whereas in the case of doubly donor-substituted compound POZ-DBPHZ, the EQE dropped below 10% [17]. Theoretical calculations We performed electronic structure calculations on both the D–A (1) and D–A–D (POZ-DBPHZ) compounds to understand better their respective TADF mechanisms and

Azologization and repurposing of a hetero-stilbene-based kinase inhibitor: towards the design of photoswitchable sirtuin inhibitors

• Christoph W. Grathwol,
• Nathalie Wössner,
• Sören Swyter,
• Adam C. Smith,
• Enrico Tapavicza,
• Robert K. Hofstetter,
• Anja Bodtke,
• Manfred Jung and
• Andreas Link

Beilstein J. Org. Chem. 2019, 15, 2170–2183, doi:10.3762/bjoc.15.214

• Information features experimental and analytical data for the synthesis of intermediates and compounds 4a, 4b, 2c–2h and 8a and 1H and 13C NMR spectra for all synthesized compounds. Procedures of photochemical experiments and their analysis are described. Detailed summaries of electronic structure

• calculations for two conformers (A and B) of each double bond isomer ((E)-2b and (Z)-2b), photocyclization and oxidation products 8a and 8b are given. Supporting Information File 302: Experimental procedures, analytical data and quantum chemical calulations. Acknowledgements The Jung group thanks the Deutsche

Precious metal-free molecular machines for solar thermal energy storage

• Meglena I. Kandinska,
• Snejana M. Kitova,
• Vladimira S. Videva,
• Stanimir S. Stoyanov,
• Stanislava B. Yordanova,
• Stanislav B. Baluschev,
• Silvia E. Angelova and
• Aleksey A. Vasilev

Beilstein J. Org. Chem. 2019, 15, 1096–1106, doi:10.3762/bjoc.15.106

• . This finding is a resemblance to the results from reference [24] where the 5-methoxy-substituted benzothiazole styryl-crown ethers demonstrated higher quantum yields of trans-to-cis photoisomerization. Insight from electronic structure calculations To rationalize the experimental findings, we performed

Evaluation of dispersion type metal···π arene interaction in arylbismuth compounds – an experimental and theoretical study

• Ana-Maria Preda,
• Małgorzata Krasowska,
• Lydia Wrobel,
• Philipp Kitschke,
• Phil C. Andrews,
• Jonathan G. MacLellan,
• Lutz Mertens,
• Marcus Korb,
• Tobias Rüffer,
• Heinrich Lang,
• Alexander A. Auer and
• Michael Mehring

Beilstein J. Org. Chem. 2018, 14, 2125–2145, doi:10.3762/bjoc.14.187

• dispersion energy donors in previous work. Keywords: arylbismuth compounds; DFT-D; dispersion type Bi···π arene interaction; DLPNO-CCSD(T); electronic structure calculations; polymorphism; single crystal X-ray structure; Introduction Although known for more than a century, the interest on metal···π arene

• crystal structures of substituted arylbismuth compounds of the type Ar3Bi [Ar = C6H4-CH═CH2-4 (2a, 2b), C6H4-OMe-4 (3)], Ar'3Bi (4) and Ar'2BiCl (5, Ar' = C6H3-t-Bu2-3,5) were analyzed with regard to their packing in the solid state. Electronic structure calculations were carried out on Ph3Bi···C6H6 and

• strength. Similar to the situation of 2b, compound 4 did not show any bismuth···π arene interactions, but also exhibits C–Ht-Bu···π intermolecular contacts. In compounds 3 and 5 intermolecular Bi···O and Bi···Cl bonds are dominating. Electronic structure calculations on selected polymorphs of Ph3Bi In

The phenyl vinyl ether–methanol complex: a model system for quantum chemistry benchmarking

• Dominic Bernhard,
• Fabian Dietrich,
• Mariyam Fatima,
• Cristóbal Pérez,
• Hannes C. Gottschalk,
• Axel Wuttke,
• Ricardo A. Mata,
• Martin A. Suhm,
• Melanie Schnell and
• Markus Gerhards

Beilstein J. Org. Chem. 2018, 14, 1642–1654, doi:10.3762/bjoc.14.140

• 25 kHz. The assignment was performed with the program JB95 [55], then the fits to an asymmetric-rotor Hamiltonian were performed using SPFIT/SPCAT. The experimental results were complemented by and compared with the results of electronic structure calculations. B3LYP-D3/aug-cc-pVTZ calculations were

Conformational study of L-methionine and L-cysteine derivatives through quantum chemical calculations and ³J_HH coupling constant analyses

• Weslley G. D. P. Silva,
• Carolyne B. Braga and
• Roberto Rittner

Beilstein J. Org. Chem. 2017, 13, 925–937, doi:10.3762/bjoc.13.94

• conformational analysis of esterified and N-acetylated derivatives of L-methionine and L-cysteine using a combination of 1H NMR and electronic structure calculations is reported. The geometries and energies of the most stable conformers in isolated phase and taking into account the implicit solvent effects

Surprisingly facile CO₂ insertion into cobalt alkoxide bonds: A theoretical investigation

• Willem K. Offermans,
• Claudia Bizzarri,
• Walter Leitner and
• Thomas E. Müller

Beilstein J. Org. Chem. 2015, 11, 1340–1351, doi:10.3762/bjoc.11.144

• )–salen complexes coordinated by electron-withdrawing ligands, are more active in the carbonate formation from epoxides and CO2, our findings indicate that the CO2 insertion cannot be the rate-determining step in these reactions. Experimental Electronic structure calculations within the framework of

A one-pot synthesis of 3-trifluoromethyl-2-isoxazolines from trifluoromethyl aldoxime

• Raoni S. B. Gonçalves,
• Michael Dos Santos,
• Guillaume Bernadat,
• Danièle Bonnet-Delpon and
• Benoit Crousse

Beilstein J. Org. Chem. 2013, 9, 2387–2394, doi:10.3762/bjoc.9.275

• concerted mechanism, we decided to perform electronic structure calculations at the B3LYP/6-31G* level in order to further understand the reactivity of the different unsaturated compounds studied in this work against trifluoroacetonitrile oxide 4 (See Supporting Information File 1) [39][40][41][42][43

Quinoline based receptor in fluorometric discrimination of carboxylic acids

• Kumaresh Ghosh,
• Suman Adhikari,
• Asoke P. Chattopadhyay and
• Purnendu Roy Chowdhury

Beilstein J. Org. Chem. 2008, 4, No. 52, doi:10.3762/bjoc.4.52

• receptors and selected complexes In order to understand the flexible nature as well as modes of binding of the receptors 1 and 2 with the guest molecules studied in the present case, electronic structure calculations were carried out. Geometries of all compounds involved were subject to optimization at the