A computational study on substituted diazabenzenes


Abstract: The results of computational calculations on the aromaticity of the monosubstituted diazabenzenes (pyridazine, pyrimidine, and pyrazine) are reported herein. The aromaticity of the parent heterocycle was enhanced by substitution of strong electron-withdrawing groups. The effects of the position of the substituent on the aromaticity and the stability of the system were also investigated by studying all possible derivatives of the systems.

Keywords: Aromaticity, NICS, pyridazine, pyrimidine, pyrazine

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