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A versatile synthesis of arylaminotetrazoles by a magnetic Fe@Phendiol@Mn nano‐particle catalyst and its theoretical studies
Author(s) -
Habibi Davood,
Heydari Somayyeh,
Afsharfarnia Mina,
Rostami Zahra
Publication year - 2017
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.3826
Subject(s) - chemistry , catalysis , electronegativity , x ray photoelectron spectroscopy , nano , gibbs free energy , sodium azide , inorganic chemistry , chemical engineering , organic chemistry , thermodynamics , physics , engineering
The Fe 3 O 4 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.