New research progress on 57-50-1 in 2021. Catalysts allow a reaction to proceed via a pathway that has a lower activation energy than the uncatalyzed reaction. In an article, author is Ocola, Esther J., once mentioned the application of 57-50-1, Application In Synthesis of Sucrose, Name is Sucrose, molecular formula is C12H22O11, molecular weight is 342.2965, MDL number is MFCD00006626, category is dioxole. Now introduce a scientific discovery about this category.
Anomeric Effect in Five-Membered Ring Molecules: Comparison of Theoretical Computations and Experimental Spectroscopic Results
As demonstrated in previous spectroscopic studies of 1,3-dioxole [J. Am. Chem. Soc., 1993, 115, 12132-12136] and 1,3-benzodioxole [J. Am. Chem. Soc., 1999, 121, 5056-5062], analysis of the ring-puckering potential energy function (PEF) of a pseudo-four-membered ring molecule can provide insight into understanding the magnitude of the anomeric effect. In the present study, high-level CCSD/cc-pVTZ and somewhat lower-level MP2/cc-pVTZ ab initio computations have been utilized to calculate the PEFs for 1,3-dioxole and 1,3-benzodioxole and 10 related molecules containing sulfur and selenium atoms and possessing the anomeric effect. The potential energy parameters derived for the PEFs directly provide a comparison of the relative magnitudes of the anomeric effect for molecules possessing OCO, OCS, OCSe, SCS, SCSe, and SeCSe linkages. The torsional potential energies produced by the anomeric effect for these linkages were estimated to range from 5.97 to 1.91 kcal/mol. The ab initio calculations also yielded the structural parameters, barriers to planarity, and ring-puckering angles for each of the 12 molecules studied. Based on the refined structural parameters for 1,3-dioxole and 1,3-benzodioxole, improved PEFs for these molecules were also calculated. The calculations also support the conclusion that the relatively low barrier to planarity of 1,3-benzodioxole results from competitive interactions between its benzene ring and the oxygen atom p orbitals.
Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 57-50-1, in my other articles. Application In Synthesis of Sucrose.
Reference:
1,3-Benzodioxole – Wikipedia,
,Dioxole | C3H4O2 – PubChem