Non-Hermitian real-time time-dependent density functional theory was used to compute the Si L-edge X-ray absorption spectrum of α-quartz using an embedded finite cluster model and atom-centered basis sets. Using tuned range-separated functionals and molecular orbital-based imaginary absorbing potentials, the excited states spanning the pre-edge to ∼20 eV above the ionization edge were obtained in good agreement with experimental data. This approach is generalizable to TDDFT studies of core-level spectroscopy and dynamics in a wide range of materials.
A visible-light-promoted method for the selenofunctionalization (and tellurofunctionalization) of alkenes has been developed. This method obviates the prepreparation of moisture-sensitive chalcogen electrophiles. The experimental setup is simple, and superior yields are obtained in the case of selenofunctionalization (up to 99%) while moderate to good yields are obtained in the case of tellurofunctionalization (53-75%). A variety of intra- and intermolecular processes and a short synthesis of the Amaryllidaceae alkaloid (±)-γ-lycorane are demonstrated with this method.
Visible-Light-Promoted Selenofunctionalization of Alkenes. -The novel convenient method for the seleno-and tellurofunctionalization of alkenes is based on the visible-light-promoted in situ generation of chalcogen electrophiles. The synthetic potential is demonstrated in various intra-and intermolecular processes including a short synthesis of the racemic Amaryllidaceae alkaloid γ-lycorane (XXI). -(CONNER, E. S.; CROCKER, K. E.; FERNANDO, R. G.; FRONCZEK, F. R.; STANLEY, G. G.; RAGAINS*, J. R.; Org. Lett. 15 (2013) 21, 5558-5561, http://dx.doi.org/10.1021/ol402753u ; Dep. Chem., La. State Univ., Baton Rouge, LA 70803, USA; Eng.) -Mais 13-213
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