Chemistry is the experimental and theoretical study of materials on their properties at both the macroscopic and microscopic levels. 40052-13-9, Name is 3-Tert-butoxy-3-oxopropanoic acid, molecular formula is C7H12O4. In an article, author is Nunes, Claudio M.,once mentioned of 40052-13-9, Recommanded Product: 40052-13-9.
On the Photochemistry of 1,2-Benzisoxazole: Capture of Elusive Spiro-2H-azirine and Ketenimine Intermediates
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.
If you¡¯re interested in learning more about 40052-13-9. The above is the message from the blog manager. Recommanded Product: 40052-13-9.
Reference:
Benzisoxazole – Wikipedia,
,Benzisoxazole – an overview | ScienceDirect Topics