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

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