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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Detalles Bibliográficos
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

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