Pagola, G. I. published the artcileCould Electronic Anapolar Interactions Drive Enantioselective Syntheses in Strongly Nonuniform Magnetic Fields? A Computational Study, COA of Formula: C3H6O2, the publication is Journal of Chemical Theory and Computation, database is CAplus and MEDLINE.
It is shown that the anapolar interaction of the electrons of a mol. with an external uniform magnetic field B and a uniform curl C = ∇ × B′ determines different thermodn. stabilization of the ground state for the enantiomers and diastereoisomers of a chiral mol. A series of potential candidates for enantioselective syntheses have been investigated in a computational study via SCF-HF, B3LYP, and various coupled cluster approaches to determine the difference in energy between different enantiomers and diastereoisomers. The calculations show that these differences are very small for B and C presently available but approx. 3 orders of magnitude larger than those determined by parity violation effects. The chances that enantioselective synthesis may be attempted in the future are discussed. Recognition of anapolar interaction in chiral mols. via measurements of an induced magnetic dipole moment in the ordered phase may become possible in the presence of a nonuniform magnetic field with a strong gradient.
Journal of Chemical Theory and Computation published new progress about 57044-25-4. 57044-25-4 belongs to alcohols-buliding-blocks, auxiliary class Epoxides,Chiral,Aliphatic hydrocarbon chain,Alcohol, name is (R)-Oxiran-2-ylmethanol, and the molecular formula is C3H6O2, COA of Formula: C3H6O2.
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