The influence of number of nitrogen atoms on the NMR data in aromatic azine center dot center dot center dot HF complexes

Bagheri S; Masoodi HR; Mohammadi M; Zakarianezhad M; Makiabadi B

Chemical Physics Letters, Vol.572, 26-31, 2013

DOI10.1016/j.cplett.2013.04.021 Export Citation

The influence of number of nitrogen atoms on the NMR data in aromatic azine center dot center dot center dot HF complexes

Bagheri S, Masoodi HR, Mohammadi M, Zakarianezhad M, Makiabadi B

The influence of number of nitrogen atoms on some NMR data of aromatic azine center dot center dot center dot 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 (2h)J(N center dot center dot center dot F) decrease by adding nitrogen atoms to ring. This behavior is reversed for (1h)J(N center dot center dot center dot H) and (1)J(H-F) coupling constants. (C) 2013 Elsevier B. V. All rights reserved.