A versatile synthesis of arylaminotetrazoles by a magnetic Fe@Phendiol@Mn nano‐particle catalyst and its theoretical studies.

The Fe3O4 magnetic nano-particles were modified with 1,10-phenanthroline-5,6-diol and the relevant Mn complex (Fe@Phendiol@Mn) synthesized as a nano-magnetic heterogeneous catalyst to be used for the synthesis of various arylaminotetrazoles from various arylcyanamides and sodium azide in DMF at 120 °C. Also, the nano-catalyst characterized by different methods such as the elemental analysis (CHN), ICP, FT-IR, XRD, EDX, SEM, TEM, TG-DTA, VSM and XPS. In addition, the theoretical study of the Fe@Phendiol@Mn nano-catalyst was performed using the Gausian software. The calculated results showed that the Gibbs free energy and the standard enthalpy values are negative; therefore the complex is stable. Incidentally, the computational chemistry descriptions including the electronic chemical potential, global hardness, electrophilicity index, energy gap, global softness and electronegativity were calculated. [ABSTRACT FROM AUTHOR]