Density functional theory predictions of one-bond carbon

Density functional theory predictions of one-bond carbon

DENSITY FUNCTIONAL THEORY PREDICTIONS OF ONE-BOND CARBON-HIDROGEN
NMR COUPLING CONSTANTS
Reynier Suardíaz,a,b Miguel F. Oliva,a Rachel Crepo-Otero,a,b José M. García de la Vega,b
Jesús San Fabián,b Carlos Péreza
a
Dpto. de Química Física, Facultad de Química, Universidad de la Habana. La Habana 10400, Cuba.
[email protected]
b
Dpto. de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, España.
The reliability of density functional theory (DFT) in the determination of one-bond carbonhydrogen spin-spin coupling constants (1JCH) is examined. PBE functional with aug-ccpVTZ-J basis set function was recently shown [S.N. Maximoff, J.E.Peralta, V. Barone, G.E.
Scuseria, J. Chem. Theory Comput. 1 (2005) 541] to perform well, significantly
outperforming B3LYP. Using the same geometries of this report we consider the
combinations of three functionals PBE, B3LYP, B3P86 and three basis set functions
TZVP, EPR-III and HIII-su3. The set of 57 organic molecular systems with 70 1JCH include
different types of hybridized carbon atoms. Regression analysis is used as a basic and
appropriate methodology for this kind of comparative study. We conclude that DFT
predictions of 1JCH are sufficiently accurate at B3LYP/TZVP level of theory.