Z Khademi - Department of chemistry, Shahr-E -Rey branch, Islamic Azad University, Tehran ,Iran
A.A Salari - Department of chemistry, Shahr-E -Rey branch, Islamic Azad University, Tehran ,Iran
A Tahan - Semnan branch, Islamic Azad University, Semnan, Iran

The density functional theory (DFT) has been used to analyze the effects of substitute and intra-molecular interactions on the NMR and NBO parameters of the anticancer vorozole structure. Results showed that the NMR shielding tensors are dependent on the molecular structure and chemical environment. However, their values are obviously different in the considered compounds. The obtained data demonstrated that by increasing lone pair electrons contribution of nitrogen atoms in resonance interactions and ring currents, the values of NMR chemical shielding around them increase. However, tetravalent nitrogens (N(17) and N(2)) have higher chemical shielding than trivalent (N(3), N(5), N(20) and N(21)) formers.

Vorozole; Substitute effect; NMR tensors; NBO analysis