CLOPPA-IPPP analysis of electronic mechanisms of intermolecular 1hJ(A,H) and2hJ(A,D) spin-spin coupling constants in systems with D-H⋯A hydrogen bonds

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The electronic origin of intermolecular 2hJ(A,D) and 1hJ(A,H) couplings is discussed by means of the CLOPPA-IPPP approach in several model complexes with D-H⋯A hydrogen bonds. It is found that the origin of these couplings is mainly due to the interaction between the acceptor σ lone pair and vacant...

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Detalles Bibliográficos
Autores principales: Giribet, C.G., Ruiz De Azúa, M.C.
Formato: JOUR
Materias:
Complexation
Molecular dynamics
Molecular structure
CLOPPA-IPPP approach
Molecular orbitals
Spin-spin coupling constants
Hydrogen bonds
deuterium
hydrogen
algorithm
article
chemical model
chemistry
electron
hydrogen bond
nuclear magnetic resonance spectroscopy
Algorithms
Deuterium
Electrons
Hydrogen
Hydrogen Bonding
Magnetic Resonance Spectroscopy
Models, Chemical
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_10895639_v109_n51_p11980_Giribet
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario:The electronic origin of intermolecular 2hJ(A,D) and 1hJ(A,H) couplings is discussed by means of the CLOPPA-IPPP approach in several model complexes with D-H⋯A hydrogen bonds. It is found that the origin of these couplings is mainly due to the interaction between the acceptor σ lone pair and vacant molecular orbitals localized in the D-H⋯A moiety, regardless of the donor and acceptor nuclei. The problem of the larger absolute value of 2hJ(A,D) compared to 1hJ(A,H) is also addressed. © 2005 American Chemical Society.

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