Author/Authors :
Bagheri، نويسنده , , Sotoodeh and Masoodi، نويسنده , , Hamid Reza and Mohammadi، نويسنده , , Marziyeh and Zakarianezhad، نويسنده , , Mohammad and Makiabadi، نويسنده , , Batoul، نويسنده ,
Abstract :
The influence of number of nitrogen atoms on some NMR data of aromatic azine⋯HF complexes has been investigated by B3LYP, PBE0 and PBE1KCIS methods using 6-311++G(d,p) basis set. Isotropic chemical shift of acidic hydrogen and the absolute value of 2hJN⋯F decrease by adding nitrogen atoms to ring. This behavior is reversed for 1hJN⋯H and 1JH–F coupling constants.
