Chemo-enzymatic cascade processes are invaluable due to their ability to rapidly construct high-value products from available feedstock chemicals in a one-pot relay manner. In an article, author is Vokin, AI, once mentioned the application of 122111-11-9, Name is ((2R,3R)-3-(Benzoyloxy)-4,4-difluoro-5-((methylsulfonyl)oxy)tetrahydrofuran-2-yl)methyl benzoate, molecular formula is C20H18F2O8S, molecular weight is 456.4139, MDL number is MFCD08460089, category is dioxoles. Now introduce a scientific discovery about this category, COA of Formula: C20H18F2O8S.
AM1 study of photoelectronic spectra .8. Direct calculations of ionization in the study of conformations of some methoxy-substituted benzenes
Ionization energies of four model compounds with known conformations, i.e., benzo-1,3-dioxole, 2-methoxyphenol, benzo-1,3-dioxole-5-carbaldehyde (piperonal), and 4-hydroxy-3-methoxybenzaldehyde, have been calculated by the ab initio AM1 method, using the formalized scheme of configuration interactions. It has been demonstrated that this method is adequate for the study of photoelectronic spectra of methoxy(hydroxy)-substituted benzenes. The ionization energies of 1,2-dimethoxybenzene, 3,4-dimethoxybenzaldehyde, and 4-hydroxy-3,5-dimethoxybenzaldehyde have been calculated for various orientations of the o-methoxy(hydroxy) groups. It has been revealed that three first ionization potentials corresponding to the states with vacancies on the pi-MO depend on the torsion angle. It has been established by comparison of calculated and experimental ionization potentials that in gas the compounds with adjacent methoxy groups have one O-Me bond parallel with the plane of the benzene ring, while another group is nearly perpendicular to this plane. Conformations of the heavy-atom framework are planar for gaseous molecules with adjacent methoxy and hydroxy groups.
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Reference:
1,3-Benzodioxole – Wikipedia,
,Dioxole | C3H4O2 – PubChem