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...
Guardado en:
Autores principales: | , , , , |
---|---|
Formato: | JOUR |
Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_15499618_v_n_p_Pagola |
Aporte de: |
id |
todo:paper_15499618_v_n_p_Pagola |
---|---|
record_format |
dspace |
spelling |
todo:paper_15499618_v_n_p_Pagola2023-10-03T16:23:25Z Could Electronic Anapolar Interactions Drive Enantioselective Syntheses in Strongly Nonuniform Magnetic Fields? A Computational Study Pagola, G.I. Ferraro, M.B. Provasi, P.F. Pelloni, S. Lazzeretti, P. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar 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. |
format |
JOUR |
author |
Pagola, G.I. Ferraro, M.B. Provasi, P.F. Pelloni, S. Lazzeretti, P. |
spellingShingle |
Pagola, G.I. Ferraro, M.B. Provasi, P.F. Pelloni, S. Lazzeretti, P. Could Electronic Anapolar Interactions Drive Enantioselective Syntheses in Strongly Nonuniform Magnetic Fields? A Computational Study |
author_facet |
Pagola, G.I. Ferraro, M.B. Provasi, P.F. Pelloni, S. Lazzeretti, P. |
author_sort |
Pagola, G.I. |
title |
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 |
url |
http://hdl.handle.net/20.500.12110/paper_15499618_v_n_p_Pagola |
work_keys_str_mv |
AT pagolagi couldelectronicanapolarinteractionsdriveenantioselectivesynthesesinstronglynonuniformmagneticfieldsacomputationalstudy AT ferraromb couldelectronicanapolarinteractionsdriveenantioselectivesynthesesinstronglynonuniformmagneticfieldsacomputationalstudy AT provasipf couldelectronicanapolarinteractionsdriveenantioselectivesynthesesinstronglynonuniformmagneticfieldsacomputationalstudy AT pellonis couldelectronicanapolarinteractionsdriveenantioselectivesynthesesinstronglynonuniformmagneticfieldsacomputationalstudy AT lazzerettip couldelectronicanapolarinteractionsdriveenantioselectivesynthesesinstronglynonuniformmagneticfieldsacomputationalstudy |
_version_ |
1807314735276752896 |