Study of 2-(piperidine-1-ylmethyl)cyclohexanamine Structure Synthesis Based on Oxime Protected Compounds in Mannich Mechanism

Abstract

ABSTRACT2-(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 13 C-NMR, 1 H-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.

Synthesis 4-(4/-methylphenyl)-2-mercaptothiazole Structure with NMR, Vibrational, Mass Spectroscopy and DFT Studies

“…Subsequently, the values of thermodynamic parameters, vibrational frequencies, and chemical shifts were calculated using the Gaussian 03W software package 24 . DFT calculation was performed at 6-311G (d, p) basis set [25][26][27][28][29] . In order to approximate the obtained results to the experimental values, 0.967, 0.963 and 0.957 scaled factors were applied for three levels of B3LYP, B3PW91, and mPW1PW91, respectively.…”

The Influence of Various Solvents on Energetic Property and Stability in C5H4 Divalent Five-Membered Ring: A DFT Studies

“…Electrophilicity stems from electron structure and is independent of interventions by nuclei. Domingo et al studied relationship between electron effects of substituents, electrophilicity, and Hammett constant for ethylene [18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34] . Electrophilicity, largest amount of charge transferred by electrons, chemical hardness, and chemical potential were calculated using Equations (1) to (6), where I denotes ionization potential and A is electron affinity.…”