Abstract

Milad  Taheri¹, Reza Soleymani ², Bita Hosn¹, Halimeh Rajabzadeh³ and Mohammad Raouf Darvish¹ 

2-(piperidine-1-ylmethyl)cyclohexanone (PMC), 2-(piperidine-1-ylmethyl)cyclohexanone oxime (PMCO) structures and also 2-(piperidine-1-ylmethyl) cyclohexan amine (PMCA) structure were extracted using experimental methods of Mannich reaction, based on oxime protected compounds. The given structures were purified at the end of syntheses process, by chromatography column. Related structures were identified by using 13C-NMR, 1H-NMR, FT-IR and mass spectroscopy. Attained results showed that using oxime structure as an intermediate causes to increase the yield and also to increase reaction ratio attain final product. However, all the attained spectra approved existence of intermediate and the final product. In following, thermodynamic parameters for the products including energetic levels, HOMO and LUMO parameters, chemical hardness, electrophilicity and chemical potential for this structures were calculated by using the density functional theory in method and B3LYP/6-311G(d,p) level of theory.

DFT; Electrophilicity; Mannich reaction; Oxime; Synthesis

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