Several DFT exchange-correlation functionals were used to calculate one-bond carbon-hydrogen spin-spin coupling constant ((1)J(CH)) for halocyclohexanes and 2-substituted-tetrahydropyrans. The prediction of (1)J(CH) for halocyclohexanes using the B3LYP and BLYP functionals gave better results than other functionals, while the PBE functional showed to be more appropriate to predict (1)J(CH) for some electron-rich systems-the tetrahydropyran derivatives. (c) 2008 Elsevier B.V. All rights reserved.