Artículo
Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH)
San Fabián, J.; García de la Vega, J. M.; Suardíaz, R.; Fernandez Oliva, M.; Pérez, C.; Crespo Otero, R.; Contreras, Ruben Horacio
Fecha de publicación:
12/2013
Editorial:
John Wiley & Sons Ltd
Revista:
Magnetic Resonance in Chemistry
ISSN:
0749-1581
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Optimized shifting and/or scaling factors for calculating one-bond carbon–hydrogen spin–spin coupling constants have been determined for 35 combinations of representative functionals (PBE, B3LYP, B3P86, B97-2 and M06-L) and basis sets (TZVP, HIIIsu3, EPR-III, aug-cc-pVTZ-J, ccJ-pVDZ, ccJ-pVTZ, ccJ-pVQZ, pcJ-2 and pcJ-3) using 68 organic molecular systems with 88 1JCH couplings including different types of hybridized carbon atoms. Density functional theory assessment for the determination of 1JCH coupling constants is examined, comparing the computed and experimental values. The use of shifting constants for obtaining the calculated coupling improves substantially the results, and most models become qualitatively similar. Thus, for the whole set of couplings and for all approaches excluding those using the M06 functional, the root-mean-square deviations lie between 4.7 and 16.4 Hz and are reduced to 4–6.5 Hz when shifting constants are considered. Alternatively, when a specific rovibrational contribution of 5 Hz is subtracted from the experimental values, good results are obtained with PBE, B3P86 and B97-2 functionals in combination with HIII-su3, aug-cc-pVTZ-J and pcJ-2 basis sets.
Palabras clave:
BASIS SETS
,
COUPLING CONSTANTS
,
DENSITY FUNCTIONAL
,
NMR SPECTROSCOPY
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Colecciones
Articulos(IFIBA)
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos de INST.DE FISICA DE BUENOS AIRES
Articulos(OCA CIUDAD UNIVERSITARIA)
Articulos de OFICINA DE COORDINACION ADMINISTRATIVA CIUDAD UNIVERSITARIA
Articulos de OFICINA DE COORDINACION ADMINISTRATIVA CIUDAD UNIVERSITARIA
Citación
San Fabián, J.; García de la Vega, J. M.; Suardíaz, R.; Fernandez Oliva, M.; Pérez, C.; et al.; Computational NMR coupling constants: Shifting and scaling factors for evaluating 1-J(CH); John Wiley & Sons Ltd; Magnetic Resonance in Chemistry; 51; 12; 12-2013; 775-787
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