-The acid-catalyzed reaction between methanol and isobutene to give methyl-t-butyl ether may be carried out using a cation-exchanged smectite as the catalyst. In 1,4-dioxan solvent at 60~ smectites exchanged with A13+, Fe 3+, or C# + give yields of -60% after 4 hr, whereas smectites exchanged with Cu 2+, Pb 2+, Ni 2+, Co 2+, Ca 2+, and Na + give less than -8% yield. The reaction is efficient on...

Molecular orbital calculations have been carried out on 2-fluorotetrahydropyran and 2-chlorotetrahydropyran as models for examining the anomeric effect in glycosyl halides. The calculated population of chair conformers depends on the solvent and for the axial form of fluoro derivative decreases from 90.6 % in dioxan to 37.0 % in water. For chloro derivative the dependence is less pronounced; th...

The efficiency of a recently proposed novel global optimization method, energy landscape paving (ELP), is evaluated with regard to the problem of crystal structure determination from simulated X-ray diffraction data comprising integrated diffraction intensities. The new approach has been tested using the example of 9-(methylamino)-1H-phenalen-1-one 1,4-dioxan-2-y1 hydroperoxide solvate (C14H11N...

In the title compound, C(10)H(11)NO(5), the six-membered 1,3-dioxane ring displays a chair conformation, with the hydr-oxy and 2-nitro-phenyl groups in equatorial positions, which minimizes steric hindrance. In the crystal, mol-ecules are linked into chains along the b axis by inter-molecular O-H⋯O hydrogen bonds.

In this paper,N-(2-Fluorophenyl)-2,6-dimethyl-1,3-dioxan-4-amine (C12H16FNO2) optimized geometries and frequencies of the stationary point and energies in the ground state using DFT (B3LYP) methods with 6-311Gbasis set. The calculated HOMO and LUMO energies also confirmed that the charge transfer occurred within the molecule. Bond length and bond angles values forC12H16FNO2 were calculated by u...