Proximity effects on the nuclear magnetic shielding tensor. Part 1. An ab initio study of 17O and 19F chemical shifts in the proximity of a methyl group

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The deshielding effect produced by repulsive interactions between proximate groups was studied from a theoretical point of view, calculating the magnetic shielding constants for the following nuclei: 17O in di-coordinated and carbonyl oxygen atoms; 19F and 13C. The "super molecule" approac...

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Autores principales: Facelli, J.C., Contreras, R.H., Tufró, M.F.
Formato: JOUR
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_01661280_v281_n1_p61_Facelli
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling todo:paper_01661280_v281_n1_p61_Facelli2023-10-03T15:03:20Z Proximity effects on the nuclear magnetic shielding tensor. Part 1. An ab initio study of 17O and 19F chemical shifts in the proximity of a methyl group Facelli, J.C. Contreras, R.H. Tufró, M.F. The deshielding effect produced by repulsive interactions between proximate groups was studied from a theoretical point of view, calculating the magnetic shielding constants for the following nuclei: 17O in di-coordinated and carbonyl oxygen atoms; 19F and 13C. The "super molecule" approach was used to study the proximity effect in the following three model systems: water-methane; formaldehyde-methane; methyl fluoride-methane, calculating the chemical shieldings for various intermolecular distances. Calculations were carried out using the giao approach with an ab initio ground state wavefunction calculated with the 6-31G** basis set. Linear correlations are found between the intermolecular effects on the magnetic shielding constants and the interaction energies, yielding an increase in the deshielding effect when increasing the repulsion between the two molecules. © 1993. Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Tufró, M.F. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_01661280_v281_n1_p61_Facelli
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description The deshielding effect produced by repulsive interactions between proximate groups was studied from a theoretical point of view, calculating the magnetic shielding constants for the following nuclei: 17O in di-coordinated and carbonyl oxygen atoms; 19F and 13C. The "super molecule" approach was used to study the proximity effect in the following three model systems: water-methane; formaldehyde-methane; methyl fluoride-methane, calculating the chemical shieldings for various intermolecular distances. Calculations were carried out using the giao approach with an ab initio ground state wavefunction calculated with the 6-31G** basis set. Linear correlations are found between the intermolecular effects on the magnetic shielding constants and the interaction energies, yielding an increase in the deshielding effect when increasing the repulsion between the two molecules. © 1993.
format JOUR
author Facelli, J.C.
Contreras, R.H.
Tufró, M.F.
spellingShingle Facelli, J.C.
Contreras, R.H.
Tufró, M.F.
Proximity effects on the nuclear magnetic shielding tensor. Part 1. An ab initio study of 17O and 19F chemical shifts in the proximity of a methyl group
author_facet Facelli, J.C.
Contreras, R.H.
Tufró, M.F.
author_sort Facelli, J.C.
title Proximity effects on the nuclear magnetic shielding tensor. Part 1. An ab initio study of 17O and 19F chemical shifts in the proximity of a methyl group
title_short Proximity effects on the nuclear magnetic shielding tensor. Part 1. An ab initio study of 17O and 19F chemical shifts in the proximity of a methyl group
title_full Proximity effects on the nuclear magnetic shielding tensor. Part 1. An ab initio study of 17O and 19F chemical shifts in the proximity of a methyl group
title_fullStr Proximity effects on the nuclear magnetic shielding tensor. Part 1. An ab initio study of 17O and 19F chemical shifts in the proximity of a methyl group
title_full_unstemmed Proximity effects on the nuclear magnetic shielding tensor. Part 1. An ab initio study of 17O and 19F chemical shifts in the proximity of a methyl group
title_sort proximity effects on the nuclear magnetic shielding tensor. part 1. an ab initio study of 17o and 19f chemical shifts in the proximity of a methyl group
url http://hdl.handle.net/20.500.12110/paper_01661280_v281_n1_p61_Facelli
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AT contrerasrh proximityeffectsonthenuclearmagneticshieldingtensorpart1anabinitiostudyof17oand19fchemicalshiftsintheproximityofamethylgroup
AT tufromf proximityeffectsonthenuclearmagneticshieldingtensorpart1anabinitiostudyof17oand19fchemicalshiftsintheproximityofamethylgroup
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