Author/Authors :
Neto، نويسنده , , Alvaro Cunha and Santos، نويسنده , , Francisco P. dos and Paula، نويسنده , , Alex S. and Tormena، نويسنده , , Clلudio F. and Rittner، نويسنده , , Roberto، نويسنده ,
Abstract :
Several DFT exchange-correlation functionals were used to calculate one-bond carbon–hydrogen spin–spin coupling constant (1JCH) for halocyclohexanes and 2-substituted-tetrahydropyrans. The prediction of 1JCH 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 1JCH for some electron-rich systems – the tetrahydropyran derivatives.
