Could Electronic Anapolar Interactions Drive Enantioselective Syntheses in Strongly Nonuniform Magnetic Fields? A Computational Study

FERRARO, M. B.; PROVASI, P. F.; LAZZERETTI, P.; PAGOLA, G. I.; PROVASI, P. F.; PELLONI, S.; PAGOLA, G. I.; PELLONI, S.; FERRARO, M. B.; LAZZERETTI, P.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

AMER CHEMICAL SOC

Lugar: Washington; Año: 2019 p. 961 - 971

1549-9618

It is shown that the anapolar interaction of the electrons of a molecule with an external uniform magnetic field B and a uniform curl C = ∇ × B′ determines different thermodynamic stabilization of the ground state for the enantiomers and diastereoisomers of a chiral molecule. 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 approximately 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 molecules 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.