Raw data for "Isolation of Base-Stabilized 1,4-Disilaquinones"

PROJECT DESCRIPTION:<br>
Despite the importance of quinones in organic synthesis and materials chemistry, their silicon analogues remain largely unexplored until to date. Herein, we report the synthesis of two base-stabilized 1,4-disilaquinones through dimerization of ketenyl-substituted silylenes. These silylenes were obtained in high yields by reaction of two differently substituted metalated ketenes with the amidinato-stabilized chloro silylene (PhC(NtBu)2SiCl). X-ray crystallography combined with density functional theory (DFT) calculations revealed a planar, but unsymmetrical structure of the disilaquinone core, arising from its unusual bonding situation. The central heterocyclic motif is best described as a resonance hybrid of three principal forms: a silaquinone-type structure, or as a dimer of two enolates and carbanionic ketones, respectively. Despite its non-aromatic character, the disilaquinone core exhibits remarkable thermal and chemical stability, showing no tendency toward ring opening. Although unreactive toward nucleophiles, treatment with Lewis or Brønsted acids perturbs the π-electron density but preserves the integrity of the six-membered ring framework.<br>
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DATASET DESCRIPTION:<br>

Single folders were created for all described molecules and reactivities and named in accordance with the manuscript.<br>
The folders contain a substructure with NMR spectra (raw data directory) for all molecules, and additional IR (.ipsd, .txt and .pdf), EA (.pdf) and computational (.out) data for compounds (3a, 3b). <br>
Programs that can be used to open the data:<br>
IR: Can be opened with the LabSolutions software (an open source alternative would be the software "OpenChrom").<br>
NMR: Can be opened with MestReNova<br>
EA: Can be opened with various pdf Readers (e.g. "Adobe Acrobat Reader" or "PDF24 Reader")<br>
Computations: Can be opened with various text-editing programs (e.g. "Windows Editor" or "Notepad++")