Synthesis, physicochemical, conformation and quantum calculation of novel N-(1-(4-bromothiophen-2-yl)ethylidene)-2-(piperazin-1-yl)ethanamine Schiff base
Bani Odeh2, Abdallah
Barghouthi, Sameer A.
Lokanath, N. K.
N-(1-(4-bromothiophen-2-yl)ethylidene)-2-(piperazin-1-yl)ethanamine Schiff base ligand was prepared in very good yield by condensation of equimolar amounts of 1-(4-bromothiophen-2-yl)ethanone with 2-(piperazin-1-yl)ethanamine under reflux condition using alcohol media. The desired Schiff base was analyzed on the basis of its MS, elemental analysis, UV-visible, FT-IR and NMR analysis. The E and Z optimization was performed to figure out the most stable isomer. Several DFT quantum calculation like: TD-SCF, MPE, IR-vibration, NMR, Mulliken population were carried out by B3LYP level of theory. The experimental analyses of the compound were compared to their theoretical coordinates.
Schiff base , NMR , DFT , Conformational , Spectral