Could Electronic Anapolar Interactions Drive Enantioselective Syntheses in Strongly Nonuniform Magnetic Fields? A Computational Study
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 can...
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American Chemical Society
2019
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| 100 | 1 | |a Pagola, G.I. | |
| 245 | 1 | 0 | |a Could Electronic Anapolar Interactions Drive Enantioselective Syntheses in Strongly Nonuniform Magnetic Fields? A Computational Study |
| 260 | |b American Chemical Society |c 2019 | ||
| 270 | 1 | 0 | |m Lazzeretti, P.; Departamento de Fĺsica, Facultad de Ciencias Exactas y Naturales, IFIBA, CONICET, Universidad de Buenos Aires, Ciudad Universitaria, Pab. iArgentina; email: lazzeret@gmail.com |
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| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a 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. © 2019 American Chemical Society. |l eng | |
| 593 | |a Departamento de Fĺsica, Facultad de Ciencias Exactas y Naturales, IFIBA, CONICET, Universidad de Buenos Aires, Ciudad Universitaria, Pab. i, Buenos Aires, 1428, Argentina | ||
| 593 | |a Department of Physics-IMIT, Northeastern University, CONICET, Corrientes, Argentina | ||
| 593 | |a Istituto d'Istruzione Superiore Francesco Selmi, via Leonardo da Vinci 300, Modena, 41126, Italy | ||
| 593 | |a Istituto di Struttura della Materia, Consiglio Nazionale Delle Ricerche, Via del Fosso del Cavaliere 100, Roma, 00133, Italy | ||
| 700 | 1 | |a Ferraro, Marta Beatriz | |
| 700 | 1 | |a Provasi, P.F. | |
| 700 | 1 | |a Pelloni, S. | |
| 700 | 1 | |a Lazzeretti, Paolo | |
| 773 | 0 | |d American Chemical Society, 2019 |p J. Chem. Theory Comput. |x 15499618 |t Journal of Chemical Theory and Computation | |
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| 856 | 4 | 0 | |u https://doi.org/10.1021/acs.jctc.8b01002 |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_15499618_v_n_p_Pagola |y Handle |
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