Modeling NMR chemical shifts: Crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31 P chemical shifts tensors

This paper presents a new method to calculate solid-state effects on NMR chemical shifts. Using full crystal potentials, this new method (CPPCh) eliminates the need to arbitrarily select the point charges that are included in the calculations of the NMR chemical shieldings to take into account inter...

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Detalles Bibliográficos
Autores principales: Schneider, D.M., Caputo, M.C., Ferraro, M.B., Facelli, J.C.
Formato: JOUR
Materias:
Charge point models
Chemical shielding calculations
NMR solid state effects
analytic method
article
calculation
correlation coefficient
crystal structure
density functional theory
electron transport
elimination reaction
molecular interaction
molecular mechanics
nuclear magnetic resonance spectroscopy
phosphorus nuclear magnetic resonance
solid state
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_14220067_v1_n4_p75_Schneider
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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