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Search for "electronic structure calculations" in Full Text gives 10 result(s) in Beilstein Journal of Organic Chemistry.
Electron-beam-promoted fullerene dimerization in nanotubes: insights from DFT computations
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
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
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
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
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
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 3JHH coupling constant analyses
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
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
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
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
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