Modeling NMR chemical shifts: Surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19 F solid state NMR chemical shifts

This contribution compares the results obtained using two different charge models with those of the cluster model, when they are used to take into account the crystalline intermolecular interactions in the calculation of 19 F chemical shifts tensors. The density functional theory (DFT) approach, wit...

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Detalles Bibliográficos
Autores principales:	Solis, Diego, Ferraro, Marta Beatriz, Facelli, Julio César
Publicado:	2002
Materias:	19 F NMR Chemical shielding calculations Crystalline intermolecular effects 2 fluorobenzoic acid 4 fluorobenzoic acid fluoranil fluorouracil unclassified drug accuracy article calculation correlation function crystal structure molecular interaction nuclear magnetic resonance spectroscopy quantum mechanics solid state surface charge
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00222860_v602-603_n_p159_Solis http://hdl.handle.net/20.500.12110/paper_00222860_v602-603_n_p159_Solis
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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