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dc.contributor.author
Aucar, Gustavo Adolfo
dc.date.available
2017-05-26T18:58:36Z
dc.date.issued
2008-03
dc.identifier.citation
Aucar, Gustavo Adolfo; Understanding NMR J-couplings by the theory of polarization propagators; Wiley; Concepts In Magnetic Resonance Part A; 32A; 2; 3-2008; 88-116
dc.identifier.issn
1546-6086
dc.identifier.uri
http://hdl.handle.net/11336/16994
dc.description.abstract
Propagators are powerful theoretical tools that were first developed within the nonrelativistic (NR) regime and were applied to calculate atomic and molecular properties more than 30 years ago. The recent relativistic generalization of polarization propagators has shown that these propagators play a special role in describing the quantum origin of any molecular property and the broad implication of their particular definition. In this article, we give a general overview on fundamentals and applications of polarization propagators to one of the most important NMR spectroscopic parameters, the nuclear spin coupling mediated by the electronic system within both regimes: relativistic and NR. This presentation is given in a level that can be followed with a basic knowledge of quantum mechanics. Our aim is to show what one can learn about molecular electronic configurations, and also the transmission and influence of magnetic perturbations on electronic systems from basic theoretical elements like molecular orbitals, electronic excitation energies, coupling pathways, entanglement, etc. by using propagators. We shall use i) semiempirical models and ii) ab initio calculations at different levels of approach. We give a deep insight on the electronic origin of the Karplus' rule, the sign of indirect nuclear spin couplings, unusually large long-range couplings, cooperativity effects, relativistic effects, and the origin of diamagnetism. Some of these analysis are based on previous publications, and some others are presented here for the first time.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Wiley
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Polarization Propagators
dc.subject
Nmr Spectroscopy
dc.subject
Ab Initio Calculations
dc.subject
Bond Theory
dc.subject
Computer Chemistry
dc.subject
Hydrogen Bonds
dc.subject.classification
Física Atómica, Molecular y Química
dc.subject.classification
Ciencias Físicas
dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
dc.title
Understanding NMR J-couplings by the theory of polarization propagators
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2017-05-17T13:47:16Z
dc.identifier.eissn
1552-5023
dc.journal.volume
32A
dc.journal.number
2
dc.journal.pagination
88-116
dc.journal.pais
Estados Unidos
dc.journal.ciudad
Hoboken
dc.description.fil
Fil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina
dc.journal.title
Concepts In Magnetic Resonance Part A
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://onlinelibrary.wiley.com/doi/10.1002/cmr.a.20108/abstract
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1002/cmr.a.20108
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