Power Efficient Supercomputer SCIT-4

Golovynskyi, Andrii; Malenko, Andrii; Сергиенко, И. В.; Tulchinsky, V.

doi:10.15407/visn2013.02.050

Cited by 12 publications

(2 citation statements)

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“…Computing resources for DFT calculations were provided by the SCIT supercomputer (V.M. Glushkov Institute of Cybernetics of the NAS of Ukraine) 49 . The authors thank Dr. C. Teutloff for acquiring EPR spectra.…”

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confidence: 99%

Carbon nitride photocatalyzes regioselective aminium radical addition to the carbonyl bond and yields N-fused pyrroles

et al. 2019

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Addition of N -centered radicals to C=C bonds or insertion into C–H bonds is well represented in the literature. These reactions have a tremendous significance, because they afford polyfunctionalized organic molecules. Despite the tetrahydroisoquinoline (THIQ) moiety widely occurring in natural biologically active compounds, N -unsubstituted THIQs as a source of N -centered radicals are not studied. Herein, we report a photocatalytic reaction between tetrahydroisoquinoline and chalcones that gives N -fused pyrroles—1,3-disubstituted-5,6-dihydropyrrolo[2,1-a]isoquinolines (DHPIQ). The mechanism includes at least two photocatalytic events in one pot: (1) C–N bond formation; (2) C–C bond formation. In this process potassium poly(heptazine imide) is used as a visible light active heterogeneous and recyclable photocatalyst. Fifteen N -fused pyrroles are reported with 65–90% isolated yield. DHPIQs are characterized by UV–vis and fluorescence spectroscopy, while the fluorescence quantum efficiency of fluorinated DHPIQs reaches 24%.

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Section: Acknowledgementsmentioning

confidence: 99%

Carbon nitride photocatalyzes regioselective aminium radical addition to the carbonyl bond and yields N-fused pyrroles

et al. 2019

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“…Computing resources for DFT calculations were provided by the SCIT supercomputer (V. M. Glushkov Institute of Cybernetics of the NAS of Ukraine). 47 …”

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confidence: 99%