Career opportunities within science and technology are seeing unprecedented growth across the world, and those who study chemistry or another natural science at university now have increasingly better career prospects. 114214-49-2, Name is tert-Butyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate, SMILES is C(C)(C)(C)OC(=O)N2CC1OC1C2, belongs to dioxole compound. In a document, author is Taskinen, E, introduce the new discover, Recommanded Product: 114214-49-2.
The preferred conformations, molecular geometries, and relative stabilities of carbon-carbon double-bond exo-endo isomeric 2-substituted 4-methylene-1,3-dioxolanes (a) and 4-methyl-1,3-dioxoles (b) have been studied by DFT calculations at the B3LYP/6-31G* level of theory. The main interest of this work was devoted to the contribution of alkoxy substituents on the relative thermodynamic stabilities of these isomeric unsaturated acetals. Comparison of the computational data with previous experimental findings shows both the enthalpies and entropies of the a b isomerization to be accurately predictable by the DFT calculations. Most importantly, the good agreement between experiment and theory proved also to be applicable to the previously observed unexpectedly large effect of 2-alkoxy substitution on the isomer equilibria.
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Reference:
1,3-Benzodioxole – Wikipedia,
,Dioxole | C3H4O2 – PubChem