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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Publicado: 2019
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v_n_p_Pagola
http://hdl.handle.net/20.500.12110/paper_15499618_v_n_p_Pagola
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_15499618_v_n_p_Pagola2023-06-08T16:21:32Z 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 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. 2019 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v_n_p_Pagola http://hdl.handle.net/20.500.12110/paper_15499618_v_n_p_Pagola
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description 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.
title Could Electronic Anapolar Interactions Drive Enantioselective Syntheses in Strongly Nonuniform Magnetic Fields? A Computational Study
spellingShingle Could Electronic Anapolar Interactions Drive Enantioselective Syntheses in Strongly Nonuniform Magnetic Fields? A Computational Study
title_short Could Electronic Anapolar Interactions Drive Enantioselective Syntheses in Strongly Nonuniform Magnetic Fields? A Computational Study
title_full Could Electronic Anapolar Interactions Drive Enantioselective Syntheses in Strongly Nonuniform Magnetic Fields? A Computational Study
title_fullStr Could Electronic Anapolar Interactions Drive Enantioselective Syntheses in Strongly Nonuniform Magnetic Fields? A Computational Study
title_full_unstemmed Could Electronic Anapolar Interactions Drive Enantioselective Syntheses in Strongly Nonuniform Magnetic Fields? A Computational Study
title_sort could electronic anapolar interactions drive enantioselective syntheses in strongly nonuniform magnetic fields? a computational study
publishDate 2019
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v_n_p_Pagola
http://hdl.handle.net/20.500.12110/paper_15499618_v_n_p_Pagola
_version_ 1768545067203559424

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