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Ab initio studies on 5-bromo-10-oxa-3-Thiatricyclo[5.2.1.01,5]-dec-8-ene 3,3-dioxide
(SLOVENSKO KEMIJSKO DRUSTVO, 2007)
5-Bromo-10-oxa-3-thiatricyclo[188.8.131.52(1,5)]-dec-8-ene3,3-dioxide (BOTCDO) was synthesized from the reaction between 2-(2-bromoallylsulfanylmethyl)-furan and m-chloroperbenzoic acid in dichloromethane. The molecular structure ...
The title compound, C22H21NO2, was synthesized from 4-methoxy-2-methylaniline and 2-hydroxy-1,2-diphenylethanone. In the title compound, the C-C-C-N-C backbone adopts an all-trans conformation. The crystal structure is ...
Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure of tert-Butyl 3a-Chloroperhydero-2,6a-epoxyoxireno[e]isoindole-5-carboxylate
(HINDAWI LTD, 2013)
The molecular structure, vibrational frequencies, and infrared intensities of the tert-butyl 3a-Chloroperhydero-2,6a-epoxyoxireno[e]isoindole-5-carboxylate were calculated by the HF and DFT (BLYP and B3LYP) methods using ...
In the title compound, C15H16BrNO3S, the boat form of the six-membered ring is almost symmetrical with respect to the epoxy bridge. The two five-membered rings generated by the epoxy bridge of the six-membered ring adopt ...
In the title compound, C9H12BrNO3S, the two tetrahydrofuran rings adopt envelope conformations, the pyrrolidine ring adopts a half-chair conformation and the six-membered ring is in a boat conformation. In the crystal, ...