Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs

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In this work, a new approach to studying coupling pathways for the Fermi contact term of NMR spin-spin coupling constants (SSCCs) is presented. It is based on the known form of propagating the Fermi hole through a canonical molecular orbital (CMO). It requires having an adequate spatial description...

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Autores principales:	Contreras, R.H., Gotelli, G., Ducati, L.C., Barbosa, T.M., Tormena, C.F.
Formato:	JOUR
Materias:	Fermi contact Fermi contact term Fermi holes Lone pair Natural bond orbital New approaches NMR spectroscopy Space transmission Spatial descriptions Spin-spin coupling constants Chemical bonds Molecular modeling Molecular orbitals Nuclear magnetic resonance Nuclear magnetic resonance spectroscopy Spin dynamics Fermions organophosphorus compound phosphorus phosphorus derivative algorithm article chemical structure chemistry conformation methodology nuclear magnetic resonance spectroscopy physical chemistry quantum theory Algorithms Magnetic Resonance Spectroscopy Models, Molecular Molecular Conformation Organophosphorus Compounds Phosphorus Phosphorus Compounds Physicochemical Phenomena Quantum Theory
Acceso en línea:	http://hdl.handle.net/20.500.12110/paper_10895639_v114_n2_p1044_Contreras
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	todo:paper_10895639_v114_n2_p1044_Contreras
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spelling	todo:paper_10895639_v114_n2_p1044_Contreras2023-10-03T16:04:40Z Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs Contreras, R.H. Gotelli, G. Ducati, L.C. Barbosa, T.M. Tormena, C.F. Fermi contact Fermi contact term Fermi holes Lone pair Natural bond orbital New approaches NMR spectroscopy Space transmission Spatial descriptions Spin-spin coupling constants Chemical bonds Molecular modeling Molecular orbitals Nuclear magnetic resonance Nuclear magnetic resonance spectroscopy Spin dynamics Fermions organophosphorus compound phosphorus phosphorus derivative algorithm article chemical structure chemistry conformation methodology nuclear magnetic resonance spectroscopy physical chemistry quantum theory Algorithms Magnetic Resonance Spectroscopy Models, Molecular Molecular Conformation Organophosphorus Compounds Phosphorus Phosphorus Compounds Physicochemical Phenomena Quantum Theory In this work, a new approach to studying coupling pathways for the Fermi contact term of NMR spin-spin coupling constants (SSCCs) is presented. It is based on the known form of propagating the Fermi hole through a canonical molecular orbital (CMO). It requires having an adequate spatial description of the relevant canonical molecular orbitals, which are obtained by expanding CMOs in terms of natural bond orbitals (NBOs). For detecting the relevant contributions of CMOs to a given Fermi contact (FC) pathway, the description of the FC in terms of the triplet polarization propagator (PP) is used. To appreciate the potential of this approach, dubbed FCCP-CMO (Fermi contact coupling pathways-CMO), it is applied to analyze the through-space transmission of the FC term of JPP SSCCs by overlap of the P lone pairs. This method can be applied using well-known quantum chemistry software without any further modification, which makes it appealing for use as a complement to SSCC measurements by NMR spectroscopy. © 2010 American Chemical Society. Fil:Contreras, R.H. 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_10895639_v114_n2_p1044_Contreras
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Fermi contact Fermi contact term Fermi holes Lone pair Natural bond orbital New approaches NMR spectroscopy Space transmission Spatial descriptions Spin-spin coupling constants Chemical bonds Molecular modeling Molecular orbitals Nuclear magnetic resonance Nuclear magnetic resonance spectroscopy Spin dynamics Fermions organophosphorus compound phosphorus phosphorus derivative algorithm article chemical structure chemistry conformation methodology nuclear magnetic resonance spectroscopy physical chemistry quantum theory Algorithms Magnetic Resonance Spectroscopy Models, Molecular Molecular Conformation Organophosphorus Compounds Phosphorus Phosphorus Compounds Physicochemical Phenomena Quantum Theory
spellingShingle	Fermi contact Fermi contact term Fermi holes Lone pair Natural bond orbital New approaches NMR spectroscopy Space transmission Spatial descriptions Spin-spin coupling constants Chemical bonds Molecular modeling Molecular orbitals Nuclear magnetic resonance Nuclear magnetic resonance spectroscopy Spin dynamics Fermions organophosphorus compound phosphorus phosphorus derivative algorithm article chemical structure chemistry conformation methodology nuclear magnetic resonance spectroscopy physical chemistry quantum theory Algorithms Magnetic Resonance Spectroscopy Models, Molecular Molecular Conformation Organophosphorus Compounds Phosphorus Phosphorus Compounds Physicochemical Phenomena Quantum Theory Contreras, R.H. Gotelli, G. Ducati, L.C. Barbosa, T.M. Tormena, C.F. Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs
topic_facet	Fermi contact Fermi contact term Fermi holes Lone pair Natural bond orbital New approaches NMR spectroscopy Space transmission Spatial descriptions Spin-spin coupling constants Chemical bonds Molecular modeling Molecular orbitals Nuclear magnetic resonance Nuclear magnetic resonance spectroscopy Spin dynamics Fermions organophosphorus compound phosphorus phosphorus derivative algorithm article chemical structure chemistry conformation methodology nuclear magnetic resonance spectroscopy physical chemistry quantum theory Algorithms Magnetic Resonance Spectroscopy Models, Molecular Molecular Conformation Organophosphorus Compounds Phosphorus Phosphorus Compounds Physicochemical Phenomena Quantum Theory
description	In this work, a new approach to studying coupling pathways for the Fermi contact term of NMR spin-spin coupling constants (SSCCs) is presented. It is based on the known form of propagating the Fermi hole through a canonical molecular orbital (CMO). It requires having an adequate spatial description of the relevant canonical molecular orbitals, which are obtained by expanding CMOs in terms of natural bond orbitals (NBOs). For detecting the relevant contributions of CMOs to a given Fermi contact (FC) pathway, the description of the FC in terms of the triplet polarization propagator (PP) is used. To appreciate the potential of this approach, dubbed FCCP-CMO (Fermi contact coupling pathways-CMO), it is applied to analyze the through-space transmission of the FC term of JPP SSCCs by overlap of the P lone pairs. This method can be applied using well-known quantum chemistry software without any further modification, which makes it appealing for use as a complement to SSCC measurements by NMR spectroscopy. © 2010 American Chemical Society.
format	JOUR
author	Contreras, R.H. Gotelli, G. Ducati, L.C. Barbosa, T.M. Tormena, C.F.
author_facet	Contreras, R.H. Gotelli, G. Ducati, L.C. Barbosa, T.M. Tormena, C.F.
author_sort	Contreras, R.H.
title	Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs
title_short	Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs
title_full	Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs
title_fullStr	Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs
title_full_unstemmed	Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs
title_sort	analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. through-space transmission by overlap of 31p lone pairs
url	http://hdl.handle.net/20.500.12110/paper_10895639_v114_n2_p1044_Contreras
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Analysis of canonical molecular orbitals to identify fermi contact coupling pathways. 1. Through-space transmission by overlap of 31P lone Pairs

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