New discoveries in chemical research and development in 2021.As an important bridge between the micro and macro material world, chemistry is one of the main methods and means for humans to understand and transform the material world. 40052-13-9, Name is 3-Tert-butoxy-3-oxopropanoic acid, SMILES is CC(C)(C)OC(=O)CC(O)=O, in an article , author is Nunes, Claudio M., once mentioned of 40052-13-9, SDS of cas: 40052-13-9.
The photochemistry of 1,2-benzisoxazole (1) was studied using low-temperature matrix isolation coupled with infrared spectroscopy and quantum chemistry calculations. We identified, for the first time, spiro-2H-azirine 2 and ketenimine 3 as intermediates in the photoisomerization of 1 to 2-cyanophenol (4). These results constitute indirect evidence for the existence of vinylnitrene intermediates in the photochemistry of 1,2-benzisoxazoles. The potential energy surface (PES) resulting from the N-O bond cleavage of 1 was compared with the respective PES of the parent isoxazole. Calculations at the CBS-QB3 level show that no stabilization is gained for the triplet vinylnitrene upon introduction of a benzene ring fused with isoxazole. However, the energies of 2 and 3 are higher by 13-15 kcal/mol comparing with the 2H-azirine and ketenimine analogs resulting from isoxazole, which explains why they had not been observed before. Our general mechanistic proposal also predicts well the photoisomerizations of 2 and 3 to 4.
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Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics