paper20144

Synthesis, FT-IR, NMR and DFT analysis of a new salophen based on diaminophenazine moiety

Amir Abdolmaleki a,b,⇑, Hossein Tavakol a, Mohammad Reza Molavian a, Koorosh Firouz a

a Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Islamic Republic of Iran

b Nanotechnology and Advanced Materials Institute, Isfahan University of Technology, Isfahan 84156-83111, Islamic Republic of Iran

Journal of Molecular Structure 1062 (2014) 44–47

Abstract

As a rigid diamine, diaminophenazine was prepared by the condensation of 1,2-phenylene diamine and

characterized by FT-IR and EI mass spectroscopy. Then, a new salophen was synthesized based on a phenazine

moiety, by the condensation of salicylaldehyde and synthesized diamine. The prepared salophen

was characterized by FT-IR and 1H NMR spectroscopy. The geometry of the prepared salophen was examined

by density functional theory (DFT) method at B3LYP/6-31G(d) level. Also, due to the structure of

salophen, IR and NMR spectra of the more stable isomers were calculated by DFT method using cam-

B3LYP/6-311+G(d) level and compared with the experimental results. Also, root mean square (RMS)

errors observed between the experimental and calculated results for the NMR and IR were 0.75 ppm

and 94.9 cm1.

فرم جستجو