Modeling chemical reactions helps engineers virtually understand the chemistry, optimal size and design of the system, and how it interacts with other physics that may come into play. In an article, author is Shainyan, Bagrat A., once mentioned the application of 1591-31-7, Name is 4-Iodo-1,1′-biphenyl, molecular formula is C12H9I, molecular weight is 280.1, MDL number is MFCD00019028, category is thiomorpholine. Now introduce a scientific discovery about this category, Recommanded Product: 1591-31-7.
The stereodynamic behaviour of 1-(trifluoromethylsulfonyl)piperidine 1, 4-(trifluoromethylsulfonyl) morpholine 2, 1,4-bis(trifluoromethylsulfonyl)piperazine 3 and 4-(trifluoromethylsulfonyl)thiomorpholine 1,1-dioxide 4 was studied by low-temperature H-1, C-13 and F-19 NMR spectroscopies. In acetone solution, compounds 1, 2 and 4 were found to exist as mixtures of two conformers in the ratio of 4:1,4:1 and 8:1, respectively, differing by orientation of the CF3 group with respect to the ring. Compound 3 exists as a mixture of three conformers in the ratio of 3:28:69 also differing by the orientation of the two CF3 groups. Unlike the previously studied N-trifyl substituted 1,3,5-triheterocyclohexanes, the preferred conformers of compound 1 and of 1,4-diheterocyclohexanes 2-4 are those with the CF3 group directed outward from the ring, which is caused by intramolecular interactions of the oxygen atoms of the CF3SO2N groups with the equatorial hydrogens in the a-position. B3LYP/6-311+G(d,p) calculations of the energy, geometry and NMR parameters corroborate the experimental data. The calculated Perlin effects for all conformers of compounds 1-4 as well as those measured for the major conformers of compounds 3 and 4 were analyzed by the use of the NBO analysis. (c) 2008 Elsevier Ltd. All rights reserved.
Keep reading other articles of 1591-31-7. Don’t worry, you don’t need a PhD in chemistry to understand the explanations! Recommanded Product: 1591-31-7.
Reference:
Thiomorpholine – Wikipedia,
,Thiomorpholine | C4H9NS – PubChem